RU83876
Thuốc Gốc
Small Molecule
CTHH: C30H35N3O9P2
PTK: 643.5611
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C30H35N3O9P2
Phân tử khối
643.5611
Monoisotopic mass
643.184852757
InChI
InChI=1S/C30H35N3O9P2/c1-20(34)31-26(17-22-12-15-27(43(37,38)39)28(18-22)44(40,41)42)29(35)32-25-9-5-6-16-33(30(25)36)19-21-10-13-24(14-11-21)23-7-3-2-4-8-23/h2-4,7-8,10-15,18,25-26H,5-6,9,16-17,19H2,1H3,(H,31,34)(H,32,35)(H2,37,38,39)(H2,40,41,42)/t25-,26+/m1/s1
InChI Key
InChIKey=WCMLXBUNHNAMNH-FTJBHMTQSA-N
IUPAC Name
{4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-phosphonophenyl}phosphonic acid
Traditional IUPAC Name
4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-phosphonophenylphosphonic acid
SMILES
CC(=O)N[C@@H](CC1=CC=C(C(=C1)P(O)(O)=O)P(O)(O)=O)C(=O)N[C@@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O
Độ hòa tan
6.77e-03 g/l
logP
0.77
logS
-5
pKa (strongest acidic)
1.27
pKa (Strongest Basic)
-1.4
PSA
193.57 Å2
Refractivity
162.99 m3·mol-1
Polarizability
64.12 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
9
H Bond Donor Count
6
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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