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

• ChemBase编号: 696566
• 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)c1nc(c[nH]1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1[nH]cc(n1)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H24N6O2/c1-12-10-20-16(23-12)18(27)24-8-5-19(6-9-24)15-14(21-11-22-15)4-7-25(19)17(26)13-2-3-13/h10-11,13H,2-9H2,1H3,(H,20,23)(H,21,22)
• InChIKey: YGKJKVXMXJQCOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(4-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'-(4-methyl-1H-imidazole-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(4-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: 11.2104645
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1143712
• LogD (pH = 7.4): -0.6701868
• Log P: -0.65800977
• 摩尔折射率: 99.4573 cm^3
• 极化性: 37.49244 Å^3
• 极化表面积: 97.98 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: 2
• Log P: -0.37
• LOG S: -2.88
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 2