8-[2-(1,4-dimethylpiperazin-2-yl)acetyl]-3-(3-methylbutyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 345439
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC1N(CCN(C1)C)C)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)C(=O)CC1CN(C)CCN1C)C
• InChI: InChI=1S/C20H36N4O3/c1-16(2)5-8-24-15-20(27-19(24)26)6-9-23(10-7-20)18(25)13-17-14-21(3)11-12-22(17)4/h16-17H,5-15H2,1-4H3
• InChIKey: OPFMZASUUVHEHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2121572
• LogD (pH = 7.4): -0.46502647
• Log P: 0.68861514
• 摩尔折射率: 105.7967 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.07
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5