1-benzyl-N-cyclopropyl-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 326864
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C27H33N3O3/c1-26(2)11-20-12-27(3,16-26)17-30(20)25(33)22-15-29(13-18-7-5-4-6-8-18)14-21(23(22)31)24(32)28-19-9-10-19/h4-8,14-15,19-20H,9-13,16-17H2,1-3H3,(H,28,32)
• InChIKey: YKCHECPVQHMVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-cyclopropyl-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-benzyl-N-cyclopropyl-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: 1-benzyl-N-cyclopropyl-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: 15.091641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2896729
• LogD (pH = 7.4): 3.2896752
• Log P: 3.2896752
• 摩尔折射率: 127.793 cm^3
• 极化性: 49.227024 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.01
• LOG S: -6.67
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5