propan-2-yl 8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase编号: 682391
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)OC(C)C)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CC(OC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cnc(cn1)C)C
• InChI: InChI=1S/C19H28N4O3/c1-14(2)26-18(25)22-8-4-6-19(12-22)7-5-17(24)23(13-19)11-16-10-20-15(3)9-21-16/h9-10,14H,4-8,11-13H2,1-3H3
• InChIKey: QCBIUJVHBVASKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC传统名: isopropyl 8-[(5-methylpyrazin-2-yl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• 别名: isopropyl 8-[(5-methyl-2-pyrazinyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35214385
• LogD (pH = 7.4): 0.35215884
• Log P: 0.35215905
• 摩尔折射率: 96.4265 cm^3
• 极化性: 37.765244 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 0.64
• LOG S: -2.38
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4