[(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2-ethylphenyl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 490017
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCCCC1)Cc1c(CC)cccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)Cc1ccccc1CC
• InChI: InChI=1S/C21H34N2O/c1-2-18-9-5-6-10-19(18)13-23-15-20(21(16-23)17-24)14-22-11-7-3-4-8-12-22/h5-6,9-10,20-21,24H,2-4,7-8,11-17H2,1H3/t20-,21-/m1/s1
• InChIKey: MDCSBTJAMICRHT-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2-ethylphenyl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(azepan-1-ylmethyl)-1-[(2-ethylphenyl)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(2-ethylbenzyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.723728
• LogD (pH = 7.4): -0.4415893
• Log P: 3.2218132
• 摩尔折射率: 102.8567 cm^3
• 极化性: 40.125607 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 3.53
• LOG S: -3.62
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6