1'-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase编号: 716037
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC2(C(=O)N(c3c2cccc3)C)CC1
• Canonical SMILES: O=C1N(C)c2c(C31CCN(CC3)C(=O)c1cc(C)c([nH]c1=O)C)cccc2
• InChI: InChI=1S/C21H23N3O3/c1-13-12-15(18(25)22-14(13)2)19(26)24-10-8-21(9-11-24)16-6-4-5-7-17(16)23(3)20(21)27/h4-7,12H,8-11H2,1-3H3,(H,22,25)
• InChIKey: NMHHRJLYQALPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methyl-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC传统名: 1'-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-methylspiro[indole-3,4'-piperidine]-2-one
• 别名: 1'-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-methylspiro[indole-3,4'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.002626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7779978
• LogD (pH = 7.4): 0.7779035
• Log P: 0.7779996
• 摩尔折射率: 104.1494 cm^3
• 极化性: 38.899643 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.1
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1