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

• ChemBase编号: 785858
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C1CN(C(=O)C1)C)CC2
• Canonical SMILES: O=C(C1CC(=O)N(C1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H27N5O3/c1-23-11-14(10-16(23)26)18(27)24-8-5-20(6-9-24)17-15(21-12-22-17)4-7-25(20)19(28)13-2-3-13/h12-14H,2-11H2,1H3,(H,21,22)
• InChIKey: QCUVWLYVRZLPKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-cyclopropanecarbonyl-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-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-methylpyrrolidin-2-one
• 别名: 4-{[5-(cyclopropylcarbonyl)-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: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1111186
• LogD (pH = 7.4): -1.668659
• Log P: -1.6565647
• 摩尔折射率: 102.3601 cm^3
• 极化性: 39.222763 Å^3
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.96
• LOG S: -2.5
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2