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

• ChemBase编号: 399276
• 分子式: C20H27N5O4
• 平均质量: 401.45948
• 单一同位素质量: 401.20630437
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C(=O)N1CCOCC1)CC2
• Canonical SMILES: O=C(C(=O)N1CCOCC1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C20H27N5O4/c26-17(14-1-2-14)25-6-3-15-16(22-13-21-15)20(25)4-7-23(8-5-20)18(27)19(28)24-9-11-29-12-10-24/h13-14H,1-12H2,(H,21,22)
• InChIKey: IAVRNDZSJMKJAN-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-(morpholin-4-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-(morpholin-4-yl)ethane-1,2-dione
• 别名: 5-(cyclopropylcarbonyl)-1'-[morpholin-4-yl(oxo)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9756795
• LogD (pH = 7.4): -1.5332203
• Log P: -1.521126
• 摩尔折射率: 104.2483 cm^3
• 极化性: 39.954994 Å^3
• 极化表面积: 98.84 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: 5
• 质子供体: 1
• Log P: -2.3
• LOG S: -1.47
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 2