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

• ChemBase编号: 793322
• 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)C(=O)N1CCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)C(=O)N1CCCC1)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H27N5O3/c26-17(14-3-4-14)25-10-5-15-16(22-13-21-15)20(25)6-11-24(12-7-20)19(28)18(27)23-8-1-2-9-23/h13-14H,1-12H2,(H,21,22)
• InChIKey: SXAORNGGJMBFLB-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-(pyrrolidin-1-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-(pyrrolidin-1-yl)ethane-1,2-dione
• 别名: 5-(cyclopropylcarbonyl)-1'-[oxo(pyrrolidin-1-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

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): -1.3513815
• LogD (pH = 7.4): -0.9089224
• Log P: -0.89682806
• 摩尔折射率: 102.7148 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: -1.31
• LOG S: -2.2
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 2