2-(2H-1,3-benzodioxol-5-yloxy)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 733181
• 分子式: C16H22N2O5
• 平均质量: 322.35628
• 单一同位素质量: 322.15287181
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H22N2O5/c1-17(2)9-16(20)5-6-18(10-16)15(19)8-21-12-3-4-13-14(7-12)23-11-22-13/h3-4,7,20H,5-6,8-11H2,1-2H3
• InChIKey: DJZJTHOIZPLBEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}ethanone
• 别名: 1-[(1,3-benzodioxol-5-yloxy)acetyl]-3-[(dimethylamino)methyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.438306
• LogD (pH = 7.4): -1.8403977
• Log P: -0.24228607
• 摩尔折射率: 82.7559 cm^3
• 极化性: 32.72414 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.77
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 5