4-({1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 343627
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C(=O)N2CCC3(c4c(NC3)cccc4)CC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)N1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C19H21N3O2/c1-13-10-14(11-17(23)21-13)18(24)22-8-6-19(7-9-22)12-20-16-5-3-2-4-15(16)19/h2-5,10-11,20H,6-9,12H2,1H3,(H,21,23)
• InChIKey: NLWNWKHLTDQUHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-({1,2-dihydrospiro[indole-3,4'-piperidine]-1'-yl}carbonyl)-6-methyl-1H-pyridin-2-one
• 别名: 4-(1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-ylcarbonyl)-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5662419
• LogD (pH = 7.4): 0.57598704
• Log P: 0.57621837
• 摩尔折射率: 96.4471 cm^3
• 极化性: 35.15454 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.28
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 1