3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 625530
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2ccc(cc2)OC)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C21H25N3O3/c1-27-15-8-6-13(7-9-15)17-11-24(12-18(17)22)21(26)16-10-14-4-2-3-5-19(14)23-20(16)25/h6-10,17-18H,2-5,11-12,22H2,1H3,(H,23,25)/t17-,18+/m1/s1
• InChIKey: IWOUMNZNLMZPQG-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.968254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.107987
• LogD (pH = 7.4): -0.80349195
• Log P: 0.7189039
• 摩尔折射率: 104.6501 cm^3
• 极化性: 39.90202 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.8
• 极化表面积: 88.42 Å^2
• 可自由旋转的化学键: 3