(3S,5R)-1-[2-(2,5-dimethylphenyl)acetyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 474280
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@H]1(C(=O)N2CCCC2)CN(C(=O)Cc2c(ccc(c2)C)C)C[C@H](C1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1C[C@H](C[C@H](C1)C(=O)N1CCCC1)C(=O)O)C
• InChI: InChI=1S/C21H28N2O4/c1-14-5-6-15(2)16(9-14)11-19(24)23-12-17(10-18(13-23)21(26)27)20(25)22-7-3-4-8-22/h5-6,9,17-18H,3-4,7-8,10-13H2,1-2H3,(H,26,27)/t17-,18+/m1/s1
• InChIKey: NMSZHEVAQYQQKJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[2-(2,5-dimethylphenyl)acetyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[2-(2,5-dimethylphenyl)acetyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-[(2,5-dimethylphenyl)acetyl]-5-(1-pyrrolidinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.357875
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76153904
• LogD (pH = 7.4): -0.9879931
• Log P: 1.9321234
• 摩尔折射率: 102.534 cm^3
• 极化性: 39.2898 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 2.18
• LOG S: -3.78
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4