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

• ChemBase编号: 401568
• 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(CC2)C1CCOC1)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCCN1CCN(CC1)C(C)C)CCN(CC2)C1COCC1
• InChI: InChI=1S/C21H38N4O3/c1-18(2)23-13-11-22(12-14-23)7-3-8-25-17-21(28-20(25)26)5-9-24(10-6-21)19-4-15-27-16-19/h18-19H,3-17H2,1-2H3
• InChIKey: KOUAIACEWLHKFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(oxolan-3-yl)-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-(oxolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-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): -5.41977
• LogD (pH = 7.4): -1.9921279
• Log P: 0.41573802
• 摩尔折射率: 110.9667 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: 1.7
• LOG S: -2.52
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 6