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

• ChemBase编号: 447615
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1sc(cc1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccc(s1)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H28N4OS/c1-15-5-6-17(27-15)13-24-11-8-21(9-12-24)19-18(22-14-23-19)7-10-25(21)20(26)16-3-2-4-16/h5-6,14,16H,2-4,7-13H2,1H3,(H,22,23)
• InChIKey: NWTYYZDBSFOICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-1'-[(5-methylthiophen-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclobutanecarbonyl-1'-[(5-methylthiophen-2-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclobutylcarbonyl)-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): -0.5979635
• LogD (pH = 7.4): 1.3443941
• Log P: 2.5982604
• 摩尔折射率: 108.6519 cm^3
• 极化性: 41.635216 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: 2.08
• LOG S: -3.78
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3