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

• ChemBase编号: 481860
• 分子式: C22H40N4O3
• 平均质量: 408.578
• 单一同位素质量: 408.31004116
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CC(C)(C)C)CC2)CCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C22H40N4O3/c1-5-23-13-15-24(16-14-23)9-6-10-26-18-22(29-20(26)28)7-11-25(12-8-22)19(27)17-21(2,3)4/h5-18H2,1-4H3
• InChIKey: CJCXTRZCVMUBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,3-dimethylbutanoyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(3,3-dimethylbutanoyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(3,3-dimethylbutanoyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-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): -1.9101211
• LogD (pH = 7.4): -0.18195367
• Log P: 1.0570017
• 摩尔折射率: 115.4606 cm^3
• 极化性: 45.23049 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.85
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7