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

• ChemBase编号: 855132
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)C=Cc1c2cccc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C22H24N2O2/c1-17-5-4-8-21(26)24(17)14-10-20(25)23-15-12-22(13-16-23)11-9-18-6-2-3-7-19(18)22/h2-9,11H,10,12-16H2,1H3
• InChIKey: FXOHJCKZDIJPKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1397262
• LogD (pH = 7.4): 2.1397264
• Log P: 2.1397264
• 摩尔折射率: 106.777 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.42
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3