1,4,6-trimethyl-3-({spiro[indene-1,4'-piperidine]-1'-yl}carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 369322
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C22H24N2O2/c1-15-14-16(2)23(3)20(25)19(15)21(26)24-12-10-22(11-13-24)9-8-17-6-4-5-7-18(17)22/h4-9,14H,10-13H2,1-3H3
• InChIKey: OMOKQEUYEHTFLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.255334
• LogD (pH = 7.4): 2.2553346
• Log P: 2.2553346
• 摩尔折射率: 106.3493 cm^3
• 极化性: 39.37394 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 1

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.79
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 1