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

• ChemBase编号: 616664
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1n(ccn1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1nccn1C)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H24N6O2/c1-23-11-7-20-16(23)18(27)24-9-5-19(6-10-24)15-14(21-12-22-15)4-8-25(19)17(26)13-2-3-13/h7,11-13H,2-6,8-10H2,1H3,(H,21,22)
• InChIKey: VRYCBYJYNLMMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(1-methyl-1H-imidazole-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(1-methylimidazole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(1-methyl-1H-imidazol-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: 12.349971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0219024
• LogD (pH = 7.4): -0.5778189
• Log P: -0.56570387
• 摩尔折射率: 99.7625 cm^3
• 极化性: 37.487736 Å^3
• 极化表面积: 87.12 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: -0.71
• LOG S: -2.59
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 2