(3R,5R)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 692271
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCSc2ncccc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCSc1ccccn1
• InChI: InChI=1S/C18H26N4O2S/c23-17(21-7-10-25-16-5-1-2-6-20-16)14-11-15(13-19-12-14)18(24)22-8-3-4-9-22/h1-2,5-6,14-15,19H,3-4,7-13H2,(H,21,23)/t14-,15-/m1/s1
• InChIKey: NKPNWGZBZIDJAL-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[2-(pyridin-2-ylsulfanyl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[2-(pyridin-2-ylthio)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.430852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6138442
• LogD (pH = 7.4): -1.1342174
• Log P: 0.42476973
• 摩尔折射率: 100.0904 cm^3
• 极化性: 38.924408 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 0.48
• LOG S: -2.25
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6