4-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-4-oxobutanamide

• ChemBase编号: 568311
• 分子式: C15H23N5O4S
• 平均质量: 369.43922
• 单一同位素质量: 369.14707524
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CCC(=O)N)CC2
• Canonical SMILES: NC(=O)CCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C15H23N5O4S/c1-25(23,24)20-7-4-11-14(18-10-17-11)15(20)5-8-19(9-6-15)13(22)3-2-12(16)21/h10H,2-9H2,1H3,(H2,16,21)(H,17,18)
• InChIKey: CKEHCPJPOAZCKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3375845
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6144338
• LogD (pH = 7.4): -3.1810775
• Log P: -3.1694665
• 摩尔折射率: 90.6806 cm^3
• 极化性: 35.65805 Å^3
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.6
• LOG S: -1.84
• 极化表面积: 129.46 Å^2
• 可自由旋转的化学键: 3