1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 445478
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)C(N1CCCC1)C)CC2
• Canonical SMILES: O=C(C(N1CCCC1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C22H33N5O2/c1-16(25-10-2-3-11-25)20(28)26-13-8-22(9-14-26)19-18(23-15-24-19)7-12-27(22)21(29)17-5-4-6-17/h15-17H,2-14H2,1H3,(H,23,24)
• InChIKey: CTMXKPWJXLZZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(cyclobutylcarbonyl)-1'-(2-pyrrolidin-1-ylpropanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8193102
• LogD (pH = 7.4): -0.6096697
• Log P: 0.40799966
• 摩尔折射率: 111.8282 cm^3
• 极化性: 43.16787 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.32
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 3