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

• ChemBase编号: 459493
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: [C@@H]1([C@H](CN(C1)CCc1ccccc1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)CCc1ccccc1
• InChI: InChI=1S/C20H32N2O/c23-17-20-16-22(13-10-18-8-4-3-5-9-18)15-19(20)14-21-11-6-1-2-7-12-21/h3-5,8-9,19-20,23H,1-2,6-7,10-17H2/t19-,20-/m1/s1
• InChIKey: XGEHPLIRLIBBOQ-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4168305
• LogD (pH = 7.4): -1.1219
• Log P: 2.5524845
• 摩尔折射率: 97.9695 cm^3
• 极化性: 38.28334 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: 3.06
• LOG S: -3.11
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6