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

• ChemBase编号: 661421
• 分子式: C19H34N4O4
• 平均质量: 382.49766
• 单一同位素质量: 382.25800559
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)COC)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: COCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCCN1CCN(CC1)CC
• InChI: InChI=1S/C19H34N4O4/c1-3-20-11-13-21(14-12-20)7-4-8-23-16-19(27-18(23)25)5-9-22(10-6-19)17(24)15-26-2/h3-16H2,1-2H3
• InChIKey: VIXXYPLJTBAHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methoxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-8-(2-methoxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-ethylpiperazin-1-yl)propyl]-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): -3.816413
• LogD (pH = 7.4): -2.0882459
• Log P: -0.84929055
• 摩尔折射率: 103.6624 cm^3
• 极化性: 40.43088 Å^3
• 极化表面积: 65.56 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: 0.04
• LOG S: -3.33
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7