N-(3-oxo-3-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propyl)methanesulfonamide

• ChemBase编号: 778360
• 分子式: C17H27N5O4S
• 平均质量: 397.49238
• 单一同位素质量: 397.17837537
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)CCNS(=O)(=O)C)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCNS(=O)(=O)C)nc[nH]2
• InChI: InChI=1S/C17H27N5O4S/c1-3-14(23)22-9-5-13-16(19-12-18-13)17(22)6-10-21(11-7-17)15(24)4-8-20-27(2,25)26/h12,20H,3-11H2,1-2H3,(H,18,19)
• InChIKey: XUTIJFROYAGMTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-oxo-3-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propyl)methanesulfonamide
• IUPAC传统名: N-(3-oxo-3-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propyl)methanesulfonamide
• 别名: N-[3-oxo-3-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)propyl]methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.187107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8096771
• LogD (pH = 7.4): -2.367274
• Log P: -2.3551214
• 摩尔折射率: 100.0949 cm^3
• 极化性: 39.309135 Å^3
• 极化表面积: 115.47 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: 2
• Log P: -0.88
• LOG S: -2.66
• 极化表面积: 115.47 Å^2
• 可自由旋转的化学键: 4