5-cyclopropanecarbonyl-1'-(5-methylthiophene-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 416341
• 分子式: C20H24N4O2S
• 平均质量: 384.49516
• 单一同位素质量: 384.16199703
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1sc(cc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccc(s1)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H24N4O2S/c1-13-2-5-16(27-13)19(26)23-10-7-20(8-11-23)17-15(21-12-22-17)6-9-24(20)18(25)14-3-4-14/h2,5,12,14H,3-4,6-11H2,1H3,(H,21,22)
• InChIKey: SPYQXDZBYSCTFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0557339
• LogD (pH = 7.4): 1.4981931
• Log P: 1.5102874
• 摩尔折射率: 104.38 cm^3
• 极化性: 39.320312 Å^3
• 极化表面积: 69.3 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: 1.3
• LOG S: -3.11
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2