1,3-Dedimethyl-1,3-Divinyl Heme
Thuốc Gốc
Small Molecule
CTHH: C36H32FeN4O4
PTK: 640.509
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C36H32FeN4O4
Phân tử khối
640.509
Monoisotopic mass
640.177297665
InChI
InChI=1S/C36H34N4O4.Fe/c1-7-21-23(9-3)31-17-32-24(10-4)22(8-2)30(40-32)16-28-20(6)26(12-14-36(43)44)34(38-28)18-33-25(11-13-35(41)42)19(5)27(37-33)15-29(21)39-31;/h7-10,15-18H,1-4,11-14H2,5-6H3,(H4,37,38,39,40,41,42,43,44);/q;+4/p-2/b27-15-,28-16-,29-15-,30-16-,31-17-,32-17-,33-18-,34-18-;
InChI Key
InChIKey=NIZBIZUKCKYQSQ-ZSQORRHCSA-L
IUPAC Name
(1S)-15,19-bis(2-carboxyethyl)-4,5,9,10-tetraethenyl-14,20-dimethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
Traditional IUPAC Name
(1S)-15,19-bis(2-carboxyethyl)-4,5,9,10-tetraethenyl-14,20-dimethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
SMILES
CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=CC5=C(C=C)C(C=C)=C6C=C7C(C=C)=C(C=C)C8=[N+]7[Fe@]4(N2C1=C8)N56)C(C)=C3CCC(O)=O
Độ hòa tan
1.09e-03 g/l
logP
3.05
logS
-5.8
pKa (strongest acidic)
3.26
PSA
92.22 Å2
Refractivity
179.06 m3·mol-1
Polarizability
72.31 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
4
H Bond Donor Count
2
Physiological Charge
0
Number of Rings
8
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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