RU85493
Thuốc Gốc
Small Molecule
CTHH: C32H36N3O9P
PTK: 637.6167
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H36N3O9P
Phân tử khối
637.6167
Monoisotopic mass
637.218916277
InChI
InChI=1S/C32H36N3O9P/c1-21(36)33-27(17-23-12-15-28(44-20-30(37)38)29(18-23)45(41,42)43)31(39)34-26-9-5-6-16-35(32(26)40)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,18,26-27H,5-6,9,16-17,19-20H2,1H3,(H,33,36)(H,34,39)(H,37,38)(H2,41,42,43)/t26-,27+/m1/s1
InChI Key
InChIKey=MWEWSHNGVWABKG-SXOMAYOGSA-N
IUPAC Name
2-{4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-phosphonophenoxy}acetic acid
Traditional IUPAC Name
4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-phosphonophenoxyacetic acid
SMILES
CC(=O)N[C@@H](CC1=CC=C(OCC(O)=O)C(=C1)P(O)(O)=O)C(=O)N[C@@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O
Độ hòa tan
1.16e-03 g/l
logP
1.63
logS
-5.7
pKa (strongest acidic)
1.61
pKa (Strongest Basic)
-1.4
PSA
182.57 Å2
Refractivity
164.35 m3·mol-1
Polarizability
65.52 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
9
H Bond Donor Count
5
Physiological Charge
-3
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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