(2-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)urea

• ChemBase编号: 424272
• 分子式: C14H22N6O4S
• 平均质量: 370.42728
• 单一同位素质量: 370.14232421
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CNC(=O)N)CC2
• Canonical SMILES: NC(=O)NCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C14H22N6O4S/c1-25(23,24)20-5-2-10-12(18-9-17-10)14(20)3-6-19(7-4-14)11(21)8-16-13(15)22/h9H,2-8H2,1H3,(H,17,18)(H3,15,16,22)
• InChIKey: DLZBZMUSQOOBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethylurea
• 别名: N-{2-[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethyl}urea

理论计算性质

JChem

• Acid pKa: 12.333998
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.0711823
• LogD (pH = 7.4): -3.6378262
• Log P: -3.6262155
• 摩尔折射率: 89.4453 cm^3
• 极化性: 34.999146 Å^3
• 极化表面积: 141.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.76
• LOG S: -1.71
• 极化表面积: 141.49 Å^2
• 可自由旋转的化学键: 2