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

• ChemBase编号: 420657
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: c1(C(=O)N2CCC3(C(=O)N(c4c3cccc4)C)CC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCC2(CC1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C19H18ClN3O3/c1-22-15-5-3-2-4-14(15)19(18(22)26)6-8-23(9-7-19)17(25)13-10-12(20)11-21-16(13)24/h2-5,10-11H,6-9H2,1H3,(H,21,24)
• InChIKey: XOARKLGLEHUCAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.237268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8410912
• LogD (pH = 7.4): 0.8356102
• Log P: 0.841162
• 摩尔折射率: 98.7645 cm^3
• 极化性: 37.09432 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: 0.46
• LOG S: -2.3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 1