methyl 2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}acetate

• ChemBase编号: 757396
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)OC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: COC(=O)CN1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C18H26N4O3/c1-14-8-20-15(9-19-14)10-22-13-18(6-4-16(22)23)5-3-7-21(12-18)11-17(24)25-2/h8-9H,3-7,10-13H2,1-2H3
• InChIKey: LSRPRCQFVKIHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}acetate
• IUPAC传统名: methyl 2-{8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}acetate
• 别名: methyl {8-[(5-methyl-2-pyrazinyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8150762
• LogD (pH = 7.4): -0.7135817
• Log P: -0.64353204
• 摩尔折射率: 92.218 cm^3
• 极化性: 36.310062 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.03
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5