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

• ChemBase编号: 590038
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(ncc(C(=O)NCC2CN(CC(C)C)CC2)cc1)N1CCCOCC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N1CCOCCC1)C
• InChI: InChI=1S/C20H32N4O2/c1-16(2)14-23-8-6-17(15-23)12-22-20(25)18-4-5-19(21-13-18)24-7-3-10-26-11-9-24/h4-5,13,16-17H,3,6-12,14-15H2,1-2H3,(H,22,25)
• InChIKey: HDKOUYDZOWXZJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.607191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8242927
• LogD (pH = 7.4): -0.7659369
• Log P: 1.7025485
• 摩尔折射率: 105.8717 cm^3
• 极化性: 39.94592 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.93
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5