propyl 4-(2-ethoxy-2-oxoethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 477456
• 分子式: C17H31N3O4
• 平均质量: 341.44574
• 单一同位素质量: 341.23145649
• SMILES: C12(N(CCN(C1)CC(=O)OCC)C)CCN(C(=O)OCCC)CC2
• Canonical SMILES: CCCOC(=O)N1CCC2(CC1)CN(CCN2C)CC(=O)OCC
• InChI: InChI=1S/C17H31N3O4/c1-4-12-24-16(22)20-8-6-17(7-9-20)14-19(11-10-18(17)3)13-15(21)23-5-2/h4-14H2,1-3H3
• InChIKey: GXGFNEHIGOYFMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propyl 4-(2-ethoxy-2-oxoethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: propyl 4-(2-ethoxy-2-oxoethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
• 别名: propyl 4-(2-ethoxy-2-oxoethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.844149
• LogD (pH = 7.4): -0.073417775
• Log P: 0.69406503
• 摩尔折射率: 92.1486 cm^3
• 极化性: 36.33063 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.29
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7