(3S,4S)-1-(2,2-diphenylethyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 409100
• 分子式: C22H28N2O
• 平均质量: 336.47052
• 单一同位素质量: 336.22016353
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H28N2O/c25-22-17-23(16-21(22)24-13-7-8-14-24)15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20-22,25H,7-8,13-17H2/t21-,22-/m0/s1
• InChIKey: RBRWHOIBIRVSEA-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2,2-diphenylethyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-(2,2-diphenylethyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(2,2-diphenylethyl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.186157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50437856
• LogD (pH = 7.4): 0.93077767
• Log P: 3.3844297
• 摩尔折射率: 103.1461 cm^3
• 极化性: 40.5263 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -2.98
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5