[(3R,4R)-4-[(dimethylamino)methyl]-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 790084
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: [C@@H]1([C@H](CN(C1)CCCc1ccccc1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)CCCc1ccccc1
• InChI: InChI=1S/C17H28N2O/c1-18(2)11-16-12-19(13-17(16)14-20)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-17,20H,6,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: LYDLOYHJAWETSC-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-[(dimethylamino)methyl]-1-(3-phenylpropyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.418201
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.0929527
• LogD (pH = 7.4): -1.658372
• Log P: 1.7021183
• 摩尔折射率: 85.8275 cm^3
• 极化性: 33.4844 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.88
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7