1'-(2-methyl-1,3-thiazole-4-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 766663
• 分子式: C19H27N5OS
• 平均质量: 373.51558
• 单一同位素质量: 373.19363151
• SMILES: c1(nc(sc1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC(C)C)CC1
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1csc(n1)C)nc[nH]2)C
• InChI: InChI=1S/C19H27N5OS/c1-13(2)10-24-7-4-15-17(21-12-20-15)19(24)5-8-23(9-6-19)18(25)16-11-26-14(3)22-16/h11-13H,4-10H2,1-3H3,(H,20,21)
• InChIKey: ZMMIAVDNDUDUAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(2-methyl-1,3-thiazole-4-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(2-methyl-1,3-thiazole-4-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1026051
• LogD (pH = 7.4): 0.46480224
• Log P: 1.3568656
• 摩尔折射率: 103.7847 cm^3
• 极化性: 39.38369 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.68
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3