N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 747595
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C26H35N3O4/c1-5-6-9-27-23(31)20-14-28(13-19-8-7-10-33-19)15-21(22(20)30)24(32)29-17-26(4)12-18(29)11-25(2,3)16-26/h7-8,10,14-15,18H,5-6,9,11-13,16-17H2,1-4H3,(H,27,31)
• InChIKey: YBCYDXMLGAFOHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-1-(furan-2-ylmethyl)-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: N-butyl-1-(2-furylmethyl)-4-oxo-5-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.942468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.208254
• LogD (pH = 7.4): 3.2082562
• Log P: 3.2082565
• 摩尔折射率: 126.8463 cm^3
• 极化性: 48.675766 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -6.52
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5