6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 643724
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(c2cc3c(OCCO3)cc2)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C23H29N3O3/c1-16(2)14-26-8-7-17(15-26)12-25-23(27)19-3-5-20(24-13-19)18-4-6-21-22(11-18)29-10-9-28-21/h3-6,11,13,16-17H,7-10,12,14-15H2,1-2H3,(H,25,27)
• InChIKey: WYTLQIPTZYMEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.969815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74365956
• LogD (pH = 7.4): 0.2651121
• Log P: 2.704796
• 摩尔折射率: 112.9113 cm^3
• 极化性: 44.894943 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: 3.05
• LOG S: -4.69
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6