3-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,6-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 331526
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2ccccc2)c(=O)c2c(n(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(cn2C)C(=O)N1C[C@@H]([C@H](C1)N)c1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-14-8-9-20-16(10-14)21(26)18(11-24(20)2)22(27)25-12-17(19(23)13-25)15-6-4-3-5-7-15/h3-11,17,19H,12-13,23H2,1-2H3/t17-,19+/m1/s1
• InChIKey: IQYGJANCTHRAIE-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,6-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-[(3R,4S)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1,6-dimethylquinolin-4-one
• 别名: 3-{[(3R*,4S*)-3-amino-4-phenylpyrrolidin-1-yl]carbonyl}-1,6-dimethylquinolin-4(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5487814
• LogD (pH = 7.4): 0.89890194
• Log P: 2.291282
• 摩尔折射率: 107.0124 cm^3
• 极化性: 40.484592 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.24
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 2