5-methyl-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 626849
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3C)CC2)c2c(sc1)CCCC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1csc3c1CCCC3)nc[nH]2
• InChI: InChI=1S/C20H26N4OS/c1-23-9-6-16-18(22-13-21-16)20(23)7-10-24(11-8-20)19(25)15-12-26-17-5-3-2-4-14(15)17/h12-13H,2-11H2,1H3,(H,21,22)
• InChIKey: MGJVLJKYCJTQMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60031486
• LogD (pH = 7.4): 1.985336
• Log P: 2.3099902
• 摩尔折射率: 105.2895 cm^3
• 极化性: 39.43566 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.96
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1