Dimethyl Propionate Ester Heme
Thuốc Gốc
Small Molecule
CTHH: C36H36FeN4O4
PTK: 644.54
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C36H36FeN4O4
Phân tử khối
644.54
Monoisotopic mass
644.208597793
InChI
InChI=1S/C36H36N4O4.Fe/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-4;+4/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-;
InChI Key
InChIKey=BKKVXUGDBLTOLY-YPFLCKFZSA-N
IUPAC Name
methyl 3-[(1R)-9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-2,22,23,25-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-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoate
Traditional IUPAC Name
methyl 3-[(1R)-9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-2,22,23,25-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-3(24),4,6,8,10,12,14,16,18,20-decaen-4-yl]propanoate
SMILES
COC(=O)CCC1=C(C)C2=CC3=C(C=C)C(C)=C4C=C5N6C(=CC7=C(C)C(CCC(=O)OC)=C8C=C1N2[Fe@@]6(N78)N34)C(C)=C5C=C
Độ hòa tan
2.35e-01 g/l
logP
8.23
logS
-3.4
pKa (Strongest Basic)
-6.7
PSA
72.32 Å2
Refractivity
179.31 m3·mol-1
Polarizability
74.18 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
2
H Bond Donor Count
0
Physiological Charge
0
Number of Rings
8
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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