1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methoxybutan-1-one

• ChemBase编号: 528381
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C(OC)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)OC
• InChI: InChI=1S/C16H26N4O4S/c1-4-13(24-2)15(21)19-9-6-16(7-10-19)14-12(17-11-18-14)5-8-20(16)25(3,22)23/h11,13H,4-10H2,1-3H3,(H,17,18)
• InChIKey: OICVXVFOAXEHPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methoxybutan-1-one
• IUPAC传统名: 1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methoxybutan-1-one
• 别名: 1'-(2-methoxybutanoyl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.337816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7151886
• LogD (pH = 7.4): -1.2818325
• Log P: -1.2702215
• 摩尔折射率: 93.4364 cm^3
• 极化性: 36.93091 Å^3
• 极化表面积: 95.6 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: 1
• Log P: 0.26
• LOG S: -3.43
• 极化表面积: 95.6 Å^2
• 可自由旋转的化学键: 3