N'-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-N-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 679707
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N(C(=O)CCC(=O)NC[C@@H]1[C@H](O)CCCC1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NC[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C18H26N2O3S/c1-24-16-9-5-3-7-14(16)20-18(23)11-10-17(22)19-12-13-6-2-4-8-15(13)21/h3,5,7,9,13,15,21H,2,4,6,8,10-12H2,1H3,(H,19,22)(H,20,23)/t13-,15-/m1/s1
• InChIKey: XYAKRZIVUGHYNV-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: N'-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-N-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N'-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-N-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-{[(1R*,2R*)-2-hydroxycyclohexyl]methyl}-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.12572
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.849891
• LogD (pH = 7.4): 1.8498902
• Log P: 1.849891
• 摩尔折射率: 98.6078 cm^3
• 极化性: 37.775307 Å^3
• 极化表面积: 78.43 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: 3
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.7
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7