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

• ChemBase编号: 702553
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)CN1CCOCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)CN1CCOCC1
• InChI: InChI=1S/C21H31N5O3/c27-18(14-24-10-12-29-13-11-24)25-8-5-21(6-9-25)19-17(22-15-23-19)4-7-26(21)20(28)16-2-1-3-16/h15-16H,1-14H2,(H,22,23)
• InChIKey: IAWQVVCJMGILTO-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-(morpholin-4-yl)ethan-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-(morpholin-4-yl)ethanone
• 别名: 5-(cyclobutylcarbonyl)-1'-(morpholin-4-ylacetyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6849738
• LogD (pH = 7.4): -0.8068317
• Log P: -0.7850625
• 摩尔折射率: 108.8678 cm^3
• 极化性: 42.045128 Å^3
• 极化表面积: 81.77 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: 0.31
• LOG S: -3.7
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 3