(3R,5R)-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 568445
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: n1c(c(sc1CC)CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)[C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C18H28N4O2S/c1-3-16-21-12(2)15(25-16)11-20-17(23)13-8-14(10-19-9-13)18(24)22-6-4-5-7-22/h13-14,19H,3-11H2,1-2H3,(H,20,23)/t13-,14-/m1/s1
• InChIKey: VYAKFXACPXAIAP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.35302
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.687887
• LogD (pH = 7.4): -1.2105418
• Log P: 0.3484081
• 摩尔折射率: 98.1469 cm^3
• 极化性: 38.08088 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.41
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5