2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 491456
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: c1(c(C(C)C)cccc1C)NC(=O)CNC[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)CNC[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C19H30N2O2/c1-13(2)16-9-6-7-14(3)19(16)21-18(23)12-20-11-15-8-4-5-10-17(15)22/h6-7,9,13,15,17,20,22H,4-5,8,10-12H2,1-3H3,(H,21,23)/t15-,17-/m1/s1
• InChIKey: JPWZARVVCMOTTO-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-(2-isopropyl-6-methylphenyl)acetamide
• 别名: 2-({[(1R*,2R*)-2-hydroxycyclohexyl]methyl}amino)-N-(2-isopropyl-6-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.63706
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.46044862
• LogD (pH = 7.4): 2.141539
• Log P: 3.2469587
• 摩尔折射率: 95.603 cm^3
• 极化性: 36.73032 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.48
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6