(3S,5R)-5-(cyclopropylcarbamoyl)-1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 744932
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@@H](C1)C(=O)NC1CC1)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N3O4/c1-12-17(16-4-2-3-5-18(16)22-12)9-19(25)24-10-13(8-14(11-24)21(27)28)20(26)23-15-6-7-15/h2-5,13-15,22H,6-11H2,1H3,(H,23,26)(H,27,28)/t13-,14+/m1/s1
• InChIKey: FTYXNQZSPCZEGU-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-[2-(2-methyl-1H-indol-3-yl)acetyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-[(2-methyl-1H-indol-3-yl)acetyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.379172
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.111139916
• LogD (pH = 7.4): -1.8642772
• Log P: 1.039695
• 摩尔折射率: 103.4613 cm^3
• 极化性: 40.865948 Å^3
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.79
• LOG S: -2.67
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 5