RU82209
Thuốc Gốc
Small Molecule
CTHH: C31H34F2N3O6P
PTK: 613.5887
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C31H34F2N3O6P
Phân tử khối
613.5887
Monoisotopic mass
613.215328757
InChI
InChI=1S/C31H34F2N3O6P/c1-21(37)34-28(19-22-12-16-26(17-13-22)31(32,33)43(40,41)42)29(38)35-27-9-5-6-18-36(30(27)39)20-23-10-14-25(15-11-23)24-7-3-2-4-8-24/h2-4,7-8,10-17,27-28H,5-6,9,18-20H2,1H3,(H,34,37)(H,35,38)(H2,40,41,42)/t27-,28+/m1/s1
InChI Key
InChIKey=LVZDQVATAQEMCX-IZLXSDGUSA-N
IUPAC Name
({4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]phenyl}difluoromethyl)phosphonic acid
Traditional IUPAC Name
{4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]phenyl}difluoromethylphosphonic acid
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)C(=O)N[C@@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O
Độ hòa tan
2.92e-04 g/l
logP
3.28
logS
-6.3
pKa (strongest acidic)
0.5
pKa (Strongest Basic)
-1.4
PSA
136.04 Å2
Refractivity
157.34 m3·mol-1
Polarizability
61.22 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
4
Bioavailability
1
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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