1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-5-phenylpentan-1-one

• ChemBase编号: 640295
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(=O)CCCCc2ccccc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)CCCCc1ccccc1)C
• InChI: InChI=1S/C18H28N2O2/c1-19(2)14-18(22)12-13-20(15-18)17(21)11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,22H,6-7,10-15H2,1-2H3
• InChIKey: PSFRLNNZIJLKGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-5-phenylpentan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-5-phenylpentan-1-one
• 别名: 3-[(dimethylamino)methyl]-1-(5-phenylpentanoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.98335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4103978
• LogD (pH = 7.4): 0.18751062
• Log P: 1.7856227
• 摩尔折射率: 89.5518 cm^3
• 极化性: 34.97829 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: 1.77
• LOG S: -2.93
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7