1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 728672
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C26H33N3O4/c1-6-9-27-23(31)20-13-28(12-19-8-7-17(2)33-19)14-21(22(20)30)24(32)29-16-26(5)11-18(29)10-25(3,4)15-26/h6-8,13-14,18H,1,9-12,15-16H2,2-5H3,(H,27,31)
• InChIKey: XSKFVQKMPNZEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: N-allyl-1-[(5-methyl-2-furyl)methyl]-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: 14.793272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8151662
• LogD (pH = 7.4): 2.8151684
• Log P: 2.8151686
• 摩尔折射率: 127.2851 cm^3
• 极化性: 48.356815 Å^3
• 极化表面积: 82.86 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: 2.1
• LOG S: -6.68
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6