RU82197
Thuốc Gốc
Small Molecule
CTHH: C32H33N3O6
PTK: 555.6209
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C32H33N3O6
Phân tử khối
555.6209
Monoisotopic mass
555.236935803
InChI
InChI=1S/C32H33N3O6/c1-21(37)33-29(18-23-12-15-27(32(40)41)26(17-23)20-36)30(38)34-28-9-5-6-16-35(31(28)39)19-22-10-13-25(14-11-22)24-7-3-2-4-8-24/h2-4,7-8,10-15,17,20,28-29H,5-6,9,16,18-19H2,1H3,(H,33,37)(H,34,38)(H,40,41)/t28-,29+/m1/s1
InChI Key
InChIKey=WKTQBTSOHBKBRW-WDYNHAJCSA-N
IUPAC Name
4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-formylbenzoic acid
Traditional IUPAC Name
4-[(2S)-2-acetamido-2-{[(3R)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamoyl}ethyl]-2-formylbenzoic acid
SMILES
CC(=O)N[C@@H](CC1=CC=C(C(O)=O)C(C=O)=C1)C(=O)N[C@@H]1CCCCN(CC2=CC=C(C=C2)C2=CC=CC=C2)C1=O
Độ hòa tan
1.45e-03 g/l
logP
3.24
logS
-5.6
pKa (strongest acidic)
4.15
pKa (Strongest Basic)
-1.4
PSA
132.88 Å2
Refractivity
154.46 m3·mol-1
Polarizability
59.82 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
6
H Bond Donor Count
3
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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