5-cyclopropanecarbonyl-1'-[3-(methylsulfanyl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 457065
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)CCC(SC)C
• Canonical SMILES: CSC(CCN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1)C
• InChI: InChI=1S/C19H30N4OS/c1-14(25-2)5-9-22-11-7-19(8-12-22)17-16(20-13-21-17)6-10-23(19)18(24)15-3-4-15/h13-15H,3-12H2,1-2H3,(H,20,21)
• InChIKey: YXKHHFDGDQEAIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-[3-(methylsulfanyl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[3-(methylsulfanyl)butyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[3-(methylthio)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.350164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2353446
• LogD (pH = 7.4): -0.40416804
• Log P: 1.1915098
• 摩尔折射率: 103.7974 cm^3
• 极化性: 40.212204 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.06
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5