(1r,4r)-4-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]cyclohexan-1-ol

• ChemBase编号: 792096
• 分子式: C21H34N2O4S
• 平均质量: 410.57066
• 单一同位素质量: 410.22392858
• SMILES: N1(CC(COc2c(cc(CN[C@@H]3CC[C@H](CC3)O)cc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CN[C@@H]2CC[C@H](CC2)O)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C21H34N2O4S/c1-26-21-12-16(13-22-17-3-5-18(24)6-4-17)2-7-20(21)27-15-19(25)14-23-8-10-28-11-9-23/h2,7,12,17-19,22,24-25H,3-6,8-11,13-15H2,1H3/t17-,18-,19?
• InChIKey: CGMZEBYHGDFWTD-GAZRBOARSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]cyclohexan-1-ol
• 别名: trans-4-({4-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]-3-methoxybenzyl}amino)cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.050891
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.0111094
• LogD (pH = 7.4): -1.2532648
• Log P: 1.3782724
• 摩尔折射率: 114.2578 cm^3
• 极化性: 45.20025 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.41
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 8