N-benzyl-4-oxo-1-(propan-2-yl)-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 657595
• 分子式: C30H31N3O3
• 平均质量: 481.58544
• 单一同位素质量: 481.23654187
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C30H31N3O3/c1-21(2)33-19-24(28(35)31-18-22-8-4-3-5-9-22)27(34)25(20-33)29(36)32-16-14-30(15-17-32)13-12-23-10-6-7-11-26(23)30/h3-13,19-21H,14-18H2,1-2H3,(H,31,35)
• InChIKey: DKUAGIUJCRLSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-4-oxo-1-(propan-2-yl)-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-isopropyl-4-oxo-5-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)pyridine-3-carboxamide
• 别名: N-benzyl-1-isopropyl-4-oxo-5-(1'H-spiro[indene-1,4'-piperidin]-1'-ylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.109243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7279944
• LogD (pH = 7.4): 3.727995
• Log P: 3.727995
• 摩尔折射率: 142.7905 cm^3
• 极化性: 53.85753 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: 2.51
• LOG S: -7.71
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4