6-(2H-1,3-benzodioxol-5-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 408760
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(c2cc3c(OCO3)cc2)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C22H27N3O3/c1-15(2)12-25-8-7-16(13-25)10-24-22(26)18-3-5-19(23-11-18)17-4-6-20-21(9-17)28-14-27-20/h3-6,9,11,15-16H,7-8,10,12-14H2,1-2H3,(H,24,26)
• InChIKey: RQFKWEOPCWHXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2H-1,3-benzodioxol-5-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(2H-1,3-benzodioxol-5-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-(1,3-benzodioxol-5-yl)-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.967206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63350296
• LogD (pH = 7.4): 0.3753357
• Log P: 2.814897
• 摩尔折射率: 107.7208 cm^3
• 极化性: 43.049015 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.97
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6