(3R,5S)-N-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 854914
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCCSCc2c(nc[nH]2)C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCSCc1[nH]cnc1C
• InChI: InChI=1S/C18H29N5O2S/c1-13-16(22-12-21-13)11-26-7-4-20-17(24)14-8-15(10-19-9-14)18(25)23-5-2-3-6-23/h12,14-15,19H,2-11H2,1H3,(H,20,24)(H,21,22)/t14-,15+/m1/s1
• InChIKey: SBCBOUHHZLQXOJ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.141995
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.746028
• LogD (pH = 7.4): -2.5405426
• Log P: -0.93220985
• 摩尔折射率: 104.2482 cm^3
• 极化性: 40.259144 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.78
• LOG S: -2.61
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 7