N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 471490
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C16H24N2O3S/c1-11(2)8-18-4-3-12(9-18)7-17-16(19)15-14-13(10-22-15)20-5-6-21-14/h10-12H,3-9H2,1-2H3,(H,17,19)
• InChIKey: HIYAOVKRQVCHHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[(1-isobutylpyrrolidin-3-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4791975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6367306
• LogD (pH = 7.4): -0.57773846
• Log P: 1.8022742
• 摩尔折射率: 87.1939 cm^3
• 极化性: 33.534733 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.13
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5