3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-methoxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 513238
• 分子式: C18H32N4O4
• 平均质量: 368.47108
• 单一同位素质量: 368.24235552
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)COC)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: COCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)CC
• InChI: InChI=1S/C18H32N4O4/c1-3-19-8-10-20(11-9-19)12-13-22-15-18(26-17(22)24)4-6-21(7-5-18)16(23)14-25-2/h3-15H2,1-2H3
• InChIKey: ANIXXJVLAVKMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-methoxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-methoxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(methoxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 19.835245
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7781646
• LogD (pH = 7.4): -2.025309
• Log P: -0.9092503
• 摩尔折射率: 98.797 cm^3
• 极化性: 38.596897 Å^3
• 极化表面积: 65.56 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: -0.17
• LOG S: -3.05
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6