(3S,5S)-5-(cyclopropylcarbamoyl)-1-[3-(1H-indol-3-yl)propanoyl]piperidine-3-carboxylic acid

• ChemBase编号: 409274
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)C[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)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N3O4/c25-19(8-5-13-10-22-18-4-2-1-3-17(13)18)24-11-14(9-15(12-24)21(27)28)20(26)23-16-6-7-16/h1-4,10,14-16,22H,5-9,11-12H2,(H,23,26)(H,27,28)/t14-,15-/m0/s1
• InChIKey: MIXFBLJMOBNAQE-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.346415
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.10346837
• LogD (pH = 7.4): -1.6440197
• Log P: 1.2847023
• 摩尔折射率: 102.9126 cm^3
• 极化性: 40.944958 Å^3
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.71
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 6