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

• ChemBase编号: 843539
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CCc2cc3c(OCO3)cc2)CC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)CCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H24N2O4/c1-18(2)10-17(21)7-8-19(11-17)16(20)6-4-13-3-5-14-15(9-13)23-12-22-14/h3,5,9,21H,4,6-8,10-12H2,1-2H3
• InChIKey: GIFKJAVGEXPVNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.983349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6763015
• LogD (pH = 7.4): -1.0783932
• Log P: 0.5197188
• 摩尔折射率: 86.1167 cm^3
• 极化性: 33.850643 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.19
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5