1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 544716
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(C1)(O)CN(C)C
• InChI: InChI=1S/C17H26N2O3/c1-18(2)12-17(21)10-11-19(13-17)16(20)9-8-14-6-4-5-7-15(14)22-3/h4-7,21H,8-13H2,1-3H3
• InChIKey: CMHVQFHPNDJPLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-3-(2-methoxyphenyl)propan-1-one
• 别名: 3-[(dimethylamino)methyl]-1-[3-(2-methoxyphenyl)propanoyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.983349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4572062
• LogD (pH = 7.4): -0.859298
• Log P: 0.7388141
• 摩尔折射率: 86.813 cm^3
• 极化性: 33.885834 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: 0.82
• LOG S: -2.13
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6