3-methanesulfonyl-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one

• ChemBase编号: 846286
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCS(=O)(=O)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCS(=O)(=O)C)nc[nH]2
• InChI: InChI=1S/C17H26N4O4S/c1-3-14(22)21-8-4-13-16(19-12-18-13)17(21)6-9-20(10-7-17)15(23)5-11-26(2,24)25/h12H,3-11H2,1-2H3,(H,18,19)
• InChIKey: QQQPYVHEGXJDSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonyl-1-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• IUPAC传统名: 3-methanesulfonyl-1-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 1'-[3-(methylsulfonyl)propanoyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6468854
• LogD (pH = 7.4): -2.2044246
• Log P: -2.1923304
• 摩尔折射率: 97.5813 cm^3
• 极化性: 38.151005 Å^3
• 极化表面积: 103.44 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: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.54
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 4