5-methyl-1'-(3-methyl-1-benzothiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 824076
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(sc2c(c1C)cccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: O=C(c1sc2c(c1C)cccc2)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H24N4OS/c1-14-15-5-3-4-6-17(15)27-18(14)20(26)25-11-8-21(9-12-25)19-16(22-13-23-19)7-10-24(21)2/h3-6,13H,7-12H2,1-2H3,(H,22,23)
• InChIKey: MJYGLAATTFWMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-(3-methyl-1-benzothiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-(3-methyl-1-benzothiophene-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[(3-methyl-1-benzothien-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: 12.95562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7770072
• LogD (pH = 7.4): 2.1528044
• Log P: 2.4667404
• 摩尔折射率: 108.9288 cm^3
• 极化性: 42.229263 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: 3.15
• LOG S: -4.66
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1