(3S,5R)-1-(3,5-dimethylbenzoyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 534104
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)C[C@H](C(=O)N2CCCC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-13-7-14(2)9-15(8-13)18(23)22-11-16(10-17(12-22)20(25)26)19(24)21-5-3-4-6-21/h7-9,16-17H,3-6,10-12H2,1-2H3,(H,25,26)/t16-,17+/m1/s1
• InChIKey: PQCOLJPJVWVVRE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(3,5-dimethylbenzoyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(3,5-dimethylbenzoyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(3,5-dimethylbenzoyl)-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.346197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7705169
• LogD (pH = 7.4): -0.97693044
• Log P: 1.9519581
• 摩尔折射率: 98.4826 cm^3
• 极化性: 37.244473 Å^3
• 极化表面积: 77.92 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: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.81
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3