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

• ChemBase编号: 853206
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: n1c(scc1CCNC(=O)[C@@H]1C[C@@H](C(=O)N2CCCC2)CNC1)C(C)C
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C19H30N4O2S/c1-13(2)18-22-16(12-26-18)5-6-21-17(24)14-9-15(11-20-10-14)19(25)23-7-3-4-8-23/h12-15,20H,3-11H2,1-2H3,(H,21,24)/t14-,15-/m1/s1
• InChIKey: PIQCGYJGQVGWFO-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.513802
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0901582
• LogD (pH = 7.4): -0.6128875
• Log P: 0.9460694
• 摩尔折射率: 102.523 cm^3
• 极化性: 39.99716 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: 0.92
• LOG S: -2.75
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6