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

• ChemBase编号: 496524
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: C1(=O)N(CC2(O1)CCN(CC1COCC1)CC2)CCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCN1CCN(CC1)C(C)C)CCN(CC2)CC1COCC1
• InChI: InChI=1S/C21H38N4O3/c1-18(2)24-11-8-22(9-12-24)10-13-25-17-21(28-20(25)26)4-6-23(7-5-21)15-19-3-14-27-16-19/h18-19H,3-17H2,1-2H3
• InChIKey: DPRJUHKNBCQJKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(oxolan-3-ylmethyl)-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-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-(tetrahydrofuran-3-ylmethyl)-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): -5.9449577
• LogD (pH = 7.4): -2.8954384
• Log P: 0.47332683
• 摩尔折射率: 111.0849 cm^3
• 极化性: 43.669827 Å^3
• 极化表面积: 48.49 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: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.85
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6