4-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-1-methylpyrrolidin-2-one

• ChemBase编号: 859801
• 分子式: C19H27N5O4
• 平均质量: 389.44878
• 单一同位素质量: 389.20630437
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)C1CN(C(=O)C1)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)C1CC(=O)N(C1)C)nc[nH]2
• InChI: InChI=1S/C19H27N5O4/c1-22-10-13(9-15(22)25)18(27)23-7-4-19(5-8-23)17-14(20-12-21-17)3-6-24(19)16(26)11-28-2/h12-13H,3-11H2,1-2H3,(H,20,21)
• InChIKey: LMUXOLQWFVUPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-1-methylpyrrolidin-2-one
• IUPAC传统名: 4-{[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-1-methylpyrrolidin-2-one
• 别名: 4-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-1-methylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0650222
• LogD (pH = 7.4): -2.622576
• Log P: -2.6104825
• 摩尔折射率: 101.4143 cm^3
• 极化性: 38.838707 Å^3
• 极化表面积: 98.84 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: 5
• 质子供体: 1
• Log P: -1.44
• LOG S: -2.12
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 3