1-[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

• ChemBase编号: 790144
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCCc2ccccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C18H28N2O2/c1-19(2)11-16-12-20(13-17(16)14-21)18(22)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,16-17,21H,6,9-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: WSGNIHGKIHZVBC-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0986593
• LogD (pH = 7.4): -0.61592484
• Log P: 1.1947868
• 摩尔折射率: 90.054 cm^3
• 极化性: 35.054768 Å^3
• 极化表面积: 43.78 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: 1.31
• LOG S: -2.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7