N-[(3S,4R)-4-(4-methylphenyl)-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 549748
• 分子式: C23H28N2O2
• 平均质量: 364.48062
• 单一同位素质量: 364.21507815
• SMILES: N1(C(=O)c2cc(c(cc2C)C)C)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)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C23H28N2O2/c1-14-6-8-19(9-7-14)21-12-25(13-22(21)24-18(5)26)23(27)20-11-16(3)15(2)10-17(20)4/h6-11,21-22H,12-13H2,1-5H3,(H,24,26)/t21-,22+/m0/s1
• InChIKey: FOUSFJGRZOGUML-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(2,4,5-trimethylbenzoyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-4-(4-methylphenyl)-1-(2,4,5-trimethylbenzoyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.794608
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9081156
• LogD (pH = 7.4): 3.908116
• Log P: 3.908116
• 摩尔折射率: 109.5662 cm^3
• 极化性: 41.34263 Å^3
• 极化表面积: 49.41 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: 3.36
• LOG S: -4.73
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3