1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 424230
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(=O)c1occc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)C(=O)c1ccco1)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H22N4O4/c25-16(15-2-1-11-28-15)19(27)23-9-6-20(7-10-23)17-14(21-12-22-17)5-8-24(20)18(26)13-3-4-13/h1-2,11-13H,3-10H2,(H,21,22)
• InChIKey: KZGWBLWJNWCWJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-1-(2-furyl)-2-oxoethanone

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): -0.5831029
• LogD (pH = 7.4): -0.14064364
• Log P: -0.12854937
• 摩尔折射率: 99.7662 cm^3
• 极化性: 37.914272 Å^3
• 极化表面积: 99.51 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: -0.76
• LOG S: -2.65
• 极化表面积: 99.51 Å^2
• 可自由旋转的化学键: 3