1'-(1,3-benzothiazole-6-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 613266
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1cc3scnc3cc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)scn3)nc[nH]2
• InChI: InChI=1S/C21H25N5OS/c1-2-8-26-9-5-17-19(23-13-22-17)21(26)6-10-25(11-7-21)20(27)15-3-4-16-18(12-15)28-14-24-16/h3-4,12-14H,2,5-11H2,1H3,(H,22,23)
• InChIKey: UUPOGGBKSKOTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1,3-benzothiazole-6-carbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(1,3-benzothiazole-6-carbonyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(1,3-benzothiazol-6-ylcarbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2779753
• LogD (pH = 7.4): 1.2674073
• Log P: 1.964411
• 摩尔折射率: 111.1067 cm^3
• 极化性: 43.26924 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.32
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3