5-cyclopropanecarbonyl-1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 517766
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cccnc1)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H25N5O/c26-19(16-3-4-16)25-9-5-17-18(23-14-22-17)20(25)6-10-24(11-7-20)13-15-2-1-8-21-12-15/h1-2,8,12,14,16H,3-7,9-11,13H2,(H,22,23)
• InChIKey: ZRJQXDCXTZQTAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.174196
• LogD (pH = 7.4): -0.22409537
• Log P: 0.37727714
• 摩尔折射率: 99.9478 cm^3
• 极化性: 38.477425 Å^3
• 极化表面积: 65.12 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: 1
• Log P: -0.12
• LOG S: -1.67
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3