N-[(3S,4R)-4-(4-methylphenyl)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 660146
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H23N3O2/c1-15-7-9-17(10-8-15)19-13-26(14-22(19)24-16(2)27)23(28)21-12-11-18-5-3-4-6-20(18)25-21/h3-12,19,22H,13-14H2,1-2H3,(H,24,27)/t19-,22+/m0/s1
• InChIKey: YWQLYWNAWBCIIE-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(quinoline-2-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(2-quinolinylcarbonyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.544369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9113526
• LogD (pH = 7.4): 2.9113567
• Log P: 2.9113567
• 摩尔折射率: 107.9919 cm^3
• 极化性: 42.68442 Å^3
• 极化表面积: 62.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.85
• 极化表面积: 62.3 Å^2