5-cyclopropanecarbonyl-1'-(1H-imidazol-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 690542
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1ncc[nH]1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ncc[nH]1)nc[nH]2)C1CC1
• InChI: InChI=1S/C18H24N6O/c25-17(13-1-2-13)24-8-3-14-16(22-12-21-14)18(24)4-9-23(10-5-18)11-15-19-6-7-20-15/h6-7,12-13H,1-5,8-11H2,(H,19,20)(H,21,22)
• InChIKey: IBVJMTKDPRQPDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.162774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8403324
• LogD (pH = 7.4): -0.53841376
• Log P: -0.450354
• 摩尔折射率: 94.3865 cm^3
• 极化性: 36.204773 Å^3
• 极化表面积: 80.91 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: 2
• Log P: -0.5
• LOG S: -2.56
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3