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

• ChemBase编号: 831685
• 分子式: C19H28N4OS2
• 平均质量: 392.58182
• 单一同位素质量: 392.17045354
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)C1CSCCSC1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C1CSCCSC1)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H28N4OS2/c24-18(14-1-2-14)23-6-3-16-17(21-13-20-16)19(23)4-7-22(8-5-19)15-11-25-9-10-26-12-15/h13-15H,1-12H2,(H,20,21)
• InChIKey: JHCZQYDOAYMMMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.336552
• LogD (pH = 7.4): -0.3871295
• Log P: 0.824086
• 摩尔折射率: 109.8515 cm^3
• 极化性: 42.55055 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.91
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2