5-cyclopropanecarbonyl-1'-(3,6-dimethylpyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 592741
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1nc(cnc1C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1nc(C)cnc1C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H26N6O/c1-13-11-21-14(2)18(24-13)25-9-6-20(7-10-25)17-16(22-12-23-17)5-8-26(20)19(27)15-3-4-15/h11-12,15H,3-10H2,1-2H3,(H,22,23)
• InChIKey: DZYGEZPELQKXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-(3,6-dimethylpyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-(3,6-dimethylpyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-(3,6-dimethylpyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

Provided by Chembridge

• LOG S: -2.9
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 1.2

JChem

• 摩尔折射率: 103.1733 cm^3
• 极化性: 38.90398 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.349971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2716967
• LogD (pH = 7.4): 0.17134793
• Log P: 0.18344967