4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 654528
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc(=O)[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C24H27N3O2/c1-15-5-8-17(9-6-15)20-13-27(14-22(20)26(3)4)24(29)19-12-23(28)25-21-10-7-16(2)11-18(19)21/h5-12,20,22H,13-14H2,1-4H3,(H,25,28)/t20-,22+/m0/s1
• InChIKey: UEECYYYIHYGXHG-RBBKRZOGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-6-methyl-1H-quinolin-2-one
• 别名: 4-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]carbonyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.629257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42551214
• LogD (pH = 7.4): 2.168876
• Log P: 3.3354557
• 摩尔折射率: 118.0735 cm^3
• 极化性: 44.17008 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.33
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3