RU90395
Thuốc Gốc
Small Molecule
CTHH: C35H36FN3O9
PTK: 661.6734
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
661.6734
Monoisotopic mass
661.24355797
InChI
InChI=1S/C35H36FN3O9/c1-21(40)37-29(19-23-13-16-27(26(18-23)32(43)48-2)35(36,33(44)45)34(46)47)30(41)38-28-10-6-7-17-39(31(28)42)20-22-11-14-25(15-12-22)24-8-4-3-5-9-24/h3-5,8-9,11-16,18,28-29H,6-7,10,17,19-20H2,1-2H3,(H,37,40)(H,38,41)(H,44,45)(H,46,47)/t28-,29-/m1/s1
InChI Key
InChIKey=RLLAUERCSKPFGD-FQLXRVMXSA-N
IUPAC Name
2-{4-[(2R)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-(methoxycarbonyl)phenyl}-2-fluoropropanedioic acid
Traditional IUPAC Name
2-{4-[(2R)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-(methoxycarbonyl)phenyl}-2-fluoropropanedioic acid
SMILES
COC(=O)C1=CC(C[C@@H](NC(C)=O)C(=O)N[C@@H]2CCCCN(CC3=CC=C(C=C3)C3=CC=CC=C3)C2=O)=CC=C1C(F)(C(O)=O)C(O)=O
Độ hòa tan
5.55e-04 g/l
logP
3.54
logS
-6.1
pKa (strongest acidic)
2.25
pKa (Strongest Basic)
-1.4
PSA
179.41 Å2
Refractivity
169.79 m3·mol-1
Polarizability
66.89 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
-2
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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