[(3R,4S)-1-(2,2-diphenylethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 459185
• 分子式: C24H32N2O2
• 平均质量: 380.52308
• 单一同位素质量: 380.24637827
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H32N2O2/c27-19-23-17-26(16-22(23)15-25-11-13-28-14-12-25)18-24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,22-24,27H,11-19H2/t22-,23-/m1/s1
• InChIKey: CFSDQSUFJMIHQN-DHIUTWEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.418203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.664548
• LogD (pH = 7.4): -0.4228981
• Log P: 2.537826
• 摩尔折射率: 114.8676 cm^3
• 极化性: 44.87815 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.85
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7