1-benzyl-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: 341910
• 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(cn(c1)Cc1ccccc1)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C
• InChI: InChI=1S/C27H33N3O3/c1-5-11-28-24(32)21-15-29(14-19-9-7-6-8-10-19)16-22(23(21)31)25(33)30-18-27(4)13-20(30)12-26(2,3)17-27/h5-10,15-16,20H,1,11-14,17-18H2,2-4H3,(H,28,32)
• InChIKey: YTWGDOXSGNGQQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-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-benzyl-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-benzyl-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: 15.111091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5553582
• LogD (pH = 7.4): 3.5553606
• Log P: 3.5553606
• 摩尔折射率: 129.7445 cm^3
• 极化性: 49.713726 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.64
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6