5-cyclopropanecarbonyl-1'-[(5-methylthiophen-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 453567
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccc(s1)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H26N4OS/c1-14-2-5-16(26-14)12-23-10-7-20(8-11-23)18-17(21-13-22-18)6-9-24(20)19(25)15-3-4-15/h2,5,13,15H,3-4,6-12H2,1H3,(H,21,22)
• InChIKey: FQABLVFCDACVRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.350059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0425316
• LogD (pH = 7.4): 0.89982545
• Log P: 2.1536918
• 摩尔折射率: 104.0509 cm^3
• 极化性: 39.796135 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: 1.51
• LOG S: -3.19
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3