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

• ChemBase编号: 694298
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: N1(C(=O)CCOc2ccccc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C16H24N2O3/c1-17(2)12-16(20)9-10-18(13-16)15(19)8-11-21-14-6-4-3-5-7-14/h3-7,20H,8-13H2,1-2H3
• InChIKey: TYEXAODADOQOHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983348
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.824527
• LogD (pH = 7.4): -1.2266189
• Log P: 0.3714932
• 摩尔折射率: 81.6884 cm^3
• 极化性: 32.048164 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.84
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6