8-(2-methoxyacetyl)-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 762063
• 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)CCN1CCN(CC1)C(C)C
• Canonical SMILES: COCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H34N4O4/c1-16(2)21-11-8-20(9-12-21)10-13-23-15-19(27-18(23)25)4-6-22(7-5-19)17(24)14-26-3/h16H,4-15H2,1-3H3
• InChIKey: WMZIWJUSGGTGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxyacetyl)-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-(2-methoxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-isopropylpiperazin-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): -3.553458
• LogD (pH = 7.4): -1.8638623
• Log P: -0.49267527
• 摩尔折射率: 103.2158 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: 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: -3.44
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 6