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

• ChemBase编号: 858219
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1sccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cccs1)nc[nH]2)C1CC1
• InChI: InChI=1S/C19H24N4OS/c24-18(14-3-4-14)23-8-5-16-17(21-13-20-16)19(23)6-9-22(10-7-19)12-15-2-1-11-25-15/h1-2,11,13-14H,3-10,12H2,(H,20,21)
• InChIKey: MIIOHNDZWUYEML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5135025
• LogD (pH = 7.4): 0.46093822
• Log P: 1.507831
• 摩尔折射率: 98.9946 cm^3
• 极化性: 38.036873 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.7
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3