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

• ChemBase编号: 366780
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C16H22N2O4/c1-17(2)9-16(20)5-6-18(10-16)15(19)8-12-3-4-13-14(7-12)22-11-21-13/h3-4,7,20H,5-6,8-11H2,1-2H3
• InChIKey: NPKHCZMLXMXWIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.12087
• LogD (pH = 7.4): -1.5229619
• Log P: 0.07515018
• 摩尔折射率: 81.5157 cm^3
• 极化性: 32.013847 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.97
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4