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

• ChemBase编号: 827679
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: c1(OCC(CN2CCCC2)O)c(ccc(c1)CN[C@@H]1CC[C@H](CC1)O)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CN[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C21H34N2O4/c1-26-20-9-4-16(13-22-17-5-7-18(24)8-6-17)12-21(20)27-15-19(25)14-23-10-2-3-11-23/h4,9,12,17-19,22,24-25H,2-3,5-8,10-11,13-15H2,1H3/t17-,18-,19?
• InChIKey: MZZRUELQTGUUKP-GAZRBOARSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.4229112
• 摩尔折射率: 106.4387 cm^3
• 极化性: 42.136345 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
• Acid pKa: 14.051031
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.869024
• LogD (pH = 7.4): -2.1622875

Provided by Chembridge

• Log P: 1.03
• LOG S: -2.02
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 3