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

• ChemBase编号: 523793
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CC)CC2
• Canonical SMILES: CCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O3S/c1-3-12(19)17-8-5-14(6-9-17)13-11(15-10-16-13)4-7-18(14)22(2,20)21/h10H,3-9H2,1-2H3,(H,15,16)
• InChIKey: IANCRJCCBKHSTC-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}propan-1-one
• IUPAC传统名: 1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}propan-1-one
• 别名: 5-(methylsulfonyl)-1'-propionyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.931818
• LogD (pH = 7.4): -1.4984616
• Log P: -1.4868507
• 摩尔折射率: 82.592 cm^3
• 极化性: 32.538364 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.96
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 1