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

• ChemBase编号: 703099
• 分子式: C17H26N6O4
• 平均质量: 378.42614
• 单一同位素质量: 378.20155334
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CN(C(=O)N)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CN(C(=O)N)C)nc[nH]2
• InChI: InChI=1S/C17H26N6O4/c1-21(16(18)26)9-13(24)22-7-4-17(5-8-22)15-12(19-11-20-15)3-6-23(17)14(25)10-27-2/h11H,3-10H2,1-2H3,(H2,18,26)(H,19,20)
• InChIKey: MCPKRZSJPIVOPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5262392
• LogD (pH = 7.4): -3.0837932
• Log P: -3.0716996
• 摩尔折射率: 97.1944 cm^3
• 极化性: 37.05472 Å^3
• 极化表面积: 124.86 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: -2.02
• LOG S: -1.54
• 极化表面积: 124.86 Å^2
• 可自由旋转的化学键: 4