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

• ChemBase编号: 563373
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: N1(c2nc3c(c(c2)C)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)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C23H25N3O/c1-15-8-10-18(11-9-15)20-13-26(14-22(20)24-17(3)27)23-12-16(2)19-6-4-5-7-21(19)25-23/h4-12,20,22H,13-14H2,1-3H3,(H,24,27)/t20-,22+/m0/s1
• InChIKey: AQBJBLDMBCFONA-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.843878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3888743
• LogD (pH = 7.4): 4.3817415
• Log P: 4.4434366
• 摩尔折射率: 109.2754 cm^3
• 极化性: 42.779797 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -5.06
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3