2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 566317
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(NCCc1c(OC)cccc1)CNC[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: COc1ccccc1CCNC(=O)CNC[C@H]1CCCC[C@H]1O
• InChI: InChI=1S/C18H28N2O3/c1-23-17-9-5-3-6-14(17)10-11-20-18(22)13-19-12-15-7-2-4-8-16(15)21/h3,5-6,9,15-16,19,21H,2,4,7-8,10-13H2,1H3,(H,20,22)/t15-,16-/m1/s1
• InChIKey: TYBKQDFSQPNAKA-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-({[(1R*,2R*)-2-hydroxycyclohexyl]methyl}amino)-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.833474
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.6356243
• LogD (pH = 7.4): -0.06986675
• Log P: 1.3264228
• 摩尔折射率: 90.6434 cm^3
• 极化性: 35.726486 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.07
• LOG S: -3.31
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 8