5-cyclopropanecarbonyl-1'-(1-methylazepane-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 613532
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)C1N(C)CCCCC1)CC2
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H33N5O2/c1-25-11-4-2-3-5-18(25)21(29)26-13-9-22(10-14-26)19-17(23-15-24-19)8-12-27(22)20(28)16-6-7-16/h15-16,18H,2-14H2,1H3,(H,23,24)
• InChIKey: RHJFVFPJHCOPBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(1-methylazepane-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(1-methylazepane-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(1-methylazepan-2-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7957034
• LogD (pH = 7.4): -0.5947994
• Log P: 0.49576035
• 摩尔折射率: 111.6806 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -3.01
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2