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

• ChemBase编号: 857278
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: n1c(c(sc1CCC)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H30N4O2S/c1-3-6-17-22-13(2)16(26-17)12-21-18(24)14-9-15(11-20-10-14)19(25)23-7-4-5-8-23/h14-15,20H,3-12H2,1-2H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: RKNWOFOUFVKQSQ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.396297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2432604
• LogD (pH = 7.4): -0.7659725
• Log P: 0.7929768
• 摩尔折射率: 102.7479 cm^3
• 极化性: 39.91583 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: 1.18
• LOG S: -2.97
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6