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

• ChemBase编号: 326730
• 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)CCC)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: CCCC(=O)N1CCC2(CC1)OC(=O)N(C2)CCN1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H36N4O3/c1-4-5-18(25)23-8-6-20(7-9-23)16-24(19(26)27-20)15-12-21-10-13-22(14-11-21)17(2)3/h17H,4-16H2,1-3H3
• InChIKey: LDGJQWLUQAQKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-butanoyl-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-butanoyl-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-butyryl-3-[2-(4-isopropylpiperazin-1-yl)ethyl]-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): -2.2342322
• LogD (pH = 7.4): -0.5446362
• Log P: 0.8265508
• 摩尔折射率: 105.9903 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.16
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6