(3S,5S)-1-(2-cyclopentylacetyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 567794
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CC2CCCC2)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ncccc2)C1
• Canonical SMILES: O=C([C@H]1C[C@@H](CN(C1)C(=O)CC1CCCC1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C20H27N3O4/c24-18(9-14-5-1-2-6-14)23-12-15(10-16(13-23)20(26)27)19(25)22-11-17-7-3-4-8-21-17/h3-4,7-8,14-16H,1-2,5-6,9-13H2,(H,22,25)(H,26,27)/t15-,16-/m0/s1
• InChIKey: BUVNRUGEUCTVEO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-(2-cyclopentylacetyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-(2-cyclopentylacetyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(cyclopentylacetyl)-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.8289719
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.51798916
• LogD (pH = 7.4): -2.194486
• Log P: 0.2930959
• 摩尔折射率: 98.4018 cm^3
• 极化性: 38.567192 Å^3

Provided by Chembridge

• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.18