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

• ChemBase编号: 588799
• 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)CCCC)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: CCCCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H40N4O3/c1-4-5-7-20(27)25-12-8-22(9-13-25)18-26(21(28)29-22)11-6-10-23-14-16-24(17-15-23)19(2)3/h19H,4-18H2,1-3H3
• InChIKey: LLPDLMWRXQCSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-pentanoyl-3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-pentanoyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-pentanoyl-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): -1.7922002
• LogD (pH = 7.4): -0.13663717
• Log P: 1.3310791
• 摩尔折射率: 115.4567 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -4.01
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 8