2-methoxyethyl 2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 491549
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)OCCOC)CC2)Cc1ncc(nc1)C
• Canonical SMILES: COCCOC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cnc(cn1)C
• InChI: InChI=1S/C19H28N4O4/c1-15-11-21-16(12-20-15)13-23-14-19(4-3-17(23)24)5-7-22(8-6-19)18(25)27-10-9-26-2/h11-12H,3-10,13-14H2,1-2H3
• InChIKey: TVJFLGKGSDBYLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: 2-methoxyethyl 2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: 2-methoxyethyl 2-[(5-methylpyrazin-2-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6241221
• LogD (pH = 7.4): -0.6241071
• Log P: -0.6241069
• 摩尔折射率: 98.4566 cm^3
• 极化性: 38.48902 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.96
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 6