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

• ChemBase编号: 440045
• 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(CC2)C1CCOC1)CCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCN1CCN(CC1)C(C)C)CCN(CC2)C1COCC1
• InChI: InChI=1S/C20H36N4O3/c1-17(2)22-11-8-21(9-12-22)10-13-24-16-20(27-19(24)25)4-6-23(7-5-20)18-3-14-26-15-18/h17-18H,3-16H2,1-2H3
• InChIKey: UTIOFBLPELIBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(oxolan-3-yl)-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-(oxolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-(tetrahydrofuran-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.4172335
• LogD (pH = 7.4): -1.9555583
• Log P: 0.35577828
• 摩尔折射率: 106.1013 cm^3
• 极化性: 41.8307 Å^3
• 极化表面积: 48.49 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: 6
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.24
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5