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

• ChemBase编号: 426743
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1nc(c[nH]1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1[nH]cc(n1)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H26N6O/c1-13-10-20-16(23-13)11-24-8-5-19(6-9-24)17-15(21-12-22-17)4-7-25(19)18(26)14-2-3-14/h10,12,14H,2-9,11H2,1H3,(H,20,23)(H,21,22)
• InChIKey: MOZGYTBQDFIGJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.340592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.844118
• LogD (pH = 7.4): -0.4183354
• Log P: -0.31898382
• 摩尔折射率: 98.978 cm^3
• 极化性: 37.967705 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: -0.04
• LOG S: -3.06
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3