(3R,5S)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 864979
• 分子式: C17H27N5O2S
• 平均质量: 365.49358
• 单一同位素质量: 365.18854613
• SMILES: c1(n(c(cn1)CNC(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H27N5O2S/c1-21-14(11-20-17(21)25-2)10-19-15(23)12-7-13(9-18-8-12)16(24)22-5-3-4-6-22/h11-13,18H,3-10H2,1-2H3,(H,19,23)/t12-,13+/m1/s1
• InChIKey: JLFVABJKNOPHJP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.300645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.1899257
• LogD (pH = 7.4): -1.6204157
• Log P: -0.06012053
• 摩尔折射率: 99.4565 cm^3
• 极化性: 38.419025 Å^3
• 极化表面积: 79.26 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: -0.37
• LOG S: -2.86
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5