(2S,4R)-4-amino-N-methyl-1-[2-(4-methylbenzoyl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 674800
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2c(C(=O)c3ccc(cc3)C)cccc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccccc1C(=O)c1ccc(cc1)C)N
• InChI: InChI=1S/C21H23N3O3/c1-13-7-9-14(10-8-13)19(25)16-5-3-4-6-17(16)21(27)24-12-15(22)11-18(24)20(26)23-2/h3-10,15,18H,11-12,22H2,1-2H3,(H,23,26)/t15-,18+/m1/s1
• InChIKey: LSPUKJHUROSXBY-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[2-(4-methylbenzoyl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[2-(4-methylbenzoyl)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[2-(4-methylbenzoyl)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.984801
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3911544
• LogD (pH = 7.4): -0.048117444
• Log P: 1.5019038
• 摩尔折射率: 103.6117 cm^3
• 极化性: 39.629448 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.43
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4