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

• ChemBase编号: 761401
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc3scnc3cc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1ccc3c(c1)scn3)nc[nH]2
• InChI: InChI=1S/C19H21N5OS/c1-23-7-4-15-17(21-11-20-15)19(23)5-8-24(9-6-19)18(25)13-2-3-14-16(10-13)26-12-22-14/h2-3,10-12H,4-9H2,1H3,(H,20,21)
• InChIKey: GBSCBGFWDJTAQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6418757
• LogD (pH = 7.4): 0.7509798
• Log P: 1.0850806
• 摩尔折射率: 101.8341 cm^3
• 极化性: 39.587395 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.21
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1