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

• ChemBase编号: 412901
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: c1(C(=O)N2C3CC(C2)(CC(C3)(C)C)C)c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CC2(CC1CC(C2)(C)C)C)C(C)C)NCc1ccccc1
• InChI: InChI=1S/C27H35N3O3/c1-18(2)29-14-21(24(32)28-13-19-9-7-6-8-10-19)23(31)22(15-29)25(33)30-17-27(5)12-20(30)11-26(3,4)16-27/h6-10,14-15,18,20H,11-13,16-17H2,1-5H3,(H,28,32)
• InChIKey: AFDMJFXCGKVSRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-oxo-1-(propan-2-yl)-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-isopropyl-4-oxo-5-{1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl}pyridine-3-carboxamide
• 别名: N-benzyl-1-isopropyl-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: 15.111194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5974915
• LogD (pH = 7.4): 3.5974936
• Log P: 3.5974936
• 摩尔折射率: 129.7492 cm^3
• 极化性: 49.95505 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: 2.89
• LOG S: -6.87
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4