5-cyclopropanecarbonyl-1'-{[4-(methylsulfanyl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 734077
• 分子式: C22H28N4OS
• 平均质量: 396.54892
• 单一同位素质量: 396.19838254
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H28N4OS/c1-28-18-6-2-16(3-7-18)14-25-12-9-22(10-13-25)20-19(23-15-24-20)8-11-26(22)21(27)17-4-5-17/h2-3,6-7,15,17H,4-5,8-14H2,1H3,(H,23,24)
• InChIKey: JYRZMJYQWHKLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-{[4-(methylsulfanyl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-{[4-(methylsulfanyl)phenyl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[4-(methylthio)benzyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49246868
• LogD (pH = 7.4): 1.4889373
• Log P: 2.2231667
• 摩尔折射率: 114.8636 cm^3
• 极化性: 44.260494 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.68
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4