(3R,5R)-5-(pyrrolidine-1-carbonyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 657029
• 分子式: C13H21N7O2
• 平均质量: 307.35154
• 单一同位素质量: 307.17567295
• SMILES: n1nc([nH]n1)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCc1nnn[nH]1
• InChI: InChI=1S/C13H21N7O2/c21-12(15-8-11-16-18-19-17-11)9-5-10(7-14-6-9)13(22)20-3-1-2-4-20/h9-10,14H,1-8H2,(H,15,21)(H,16,17,18,19)/t9-,10-/m1/s1
• InChIKey: CPDICFRXWHHWSE-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-(pyrrolidine-1-carbonyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-5-(pyrrolidine-1-carbonyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)-N-(1H-tetrazol-5-ylmethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.113303
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8390846
• LogD (pH = 7.4): -3.8179595
• Log P: -3.8209653
• 摩尔折射率: 81.0829 cm^3
• 极化性: 30.087988 Å^3
• 极化表面积: 115.9 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: 6
• 质子供体: 3
• Log P: -2.0
• LOG S: -1.04
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 4