(3R,5R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 595041
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c12c(nsn1)ccc(c2)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H23N5O2S/c24-17(20-9-12-3-4-15-16(7-12)22-26-21-15)13-8-14(11-19-10-13)18(25)23-5-1-2-6-23/h3-4,7,13-14,19H,1-2,5-6,8-11H2,(H,20,24)/t13-,14-/m1/s1
• InChIKey: HVEQRPYNXAYJAM-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9540825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2892056
• LogD (pH = 7.4): -0.8131001
• Log P: 0.74583423
• 摩尔折射率: 99.9777 cm^3
• 极化性: 39.386314 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.38
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4