3-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-1-methyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase编号: 688685
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(=O)n(c2c1cncc2)C)CC(=O)N1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCc1c2cccc1)Cn1c(=O)n(c2c1cncc2)C
• InChI: InChI=1S/C22H24N4O2/c1-24-18-7-11-23-14-19(18)26(21(24)28)15-20(27)25-12-9-22(10-13-25)8-6-16-4-2-3-5-17(16)22/h2-5,7,11,14H,6,8-10,12-13,15H2,1H3
• InChIKey: AEDOUXSPMXCQKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-1-methyl-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC传统名: 3-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-1-methylimidazo[4,5-c]pyridin-2-one
• 别名: 3-[2-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-2-oxoethyl]-1-methyl-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

理论计算性质

Provided by Chembridge

• Log P: 2.9
• LOG S: -4.42
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 106.2696 cm^3
• 极化性: 40.544704 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 15.230511
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7489398
• LogD (pH = 7.4): 1.7569569
• Log P: 1.7570604