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

• ChemBase编号: 403265
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCC3(CC2)C=Cc2c3cccc2)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C29H31N3O4/c1-20(2)17-31-18-23(27(34)30-16-22-7-5-15-36-22)26(33)24(19-31)28(35)32-13-11-29(12-14-32)10-9-21-6-3-4-8-25(21)29/h3-10,15,18-20H,11-14,16-17H2,1-2H3,(H,30,34)
• InChIKey: PDYQVHSSRHZROH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -6.83
• 极化表面积: 84.55 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.104887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2591612
• LogD (pH = 7.4): 3.259161
• Log P: 3.2591617
• 摩尔折射率: 139.7582 cm^3
• 极化性: 52.561333 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6