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

• ChemBase编号: 690229
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)c2ccc(cc2)C)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C23H29N3O2/c1-15-8-10-16(11-9-15)19-13-26(14-21(19)25(2)3)23(28)18-12-17-6-4-5-7-20(17)24-22(18)27/h8-12,19,21H,4-7,13-14H2,1-3H3,(H,24,27)/t19-,21+/m0/s1
• InChIKey: ZHNHMTKKOQKHRB-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)-1-pyrrolidinyl]carbonyl}-5,6,7,8-tetrahydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 10.965078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62318057
• LogD (pH = 7.4): 1.1200984
• Log P: 2.286709
• 摩尔折射率: 113.2974 cm^3
• 极化性: 42.832935 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: 2.0
• LOG S: -3.67
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3