N-Methylmesoporphyrin Containing Copper
Thuốc Gốc
Small Molecule
CTHH: C35H39CuN4O4
PTK: 643.255
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C35H39CuN4O4
Phân tử khối
643.255
Monoisotopic mass
642.226731835
InChI
InChI=1S/C35H40N4O4.Cu/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28;/h14-17H,8-13H2,1-7H3,(H3,36,37,38,40,41,42,43);/q;+4/p-1/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-;
InChI Key
InChIKey=RDSHXUIGVQAIDP-ZHZUXMKXSA-M
IUPAC Name
(1R,22S)-5,9-bis(2-carboxyethyl)-14,19-diethyl-4,10,15,20,22-pentamethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-22-ium-2,23-bis(ylium)
Traditional IUPAC Name
(1R,22S)-5,9-bis(2-carboxyethyl)-14,19-diethyl-4,10,15,20,22-pentamethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cupraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2(6),3(24),4,7,9,11,13(23),14,16,18,20-undecaen-22-ium-2,23-bis(ylium)
SMILES
CCC1=C(C)C2=CC3=C(CC)C(C)=C4C=C5C(C)=C(CCC(O)=O)C6=[N+]5[Cu@@]5(N7C(=CC1=[N+]25)C(C)=C(CCC(O)=O)C7=C6)[N@+]34C
Độ hòa tan
9.06e-04 g/l
logP
-1.4
logS
-5.9
pKa (strongest acidic)
2.87
PSA
87.29 Å2
Refractivity
184.44 m3·mol-1
Polarizability
70.34 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
1
Number of Rings
8
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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