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

• ChemBase编号: 492530
• 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)C1CCOCC1)CCN1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C1CCOCC1)C
• InChI: InChI=1S/C21H38N4O3/c1-18(2)23-12-9-22(10-13-23)11-14-25-17-21(28-20(25)26)5-7-24(8-6-21)19-3-15-27-16-4-19/h18-19H,3-17H2,1-2H3
• InChIKey: JFSJTMQKISSVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(oxan-4-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-(oxan-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-(tetrahydro-2H-pyran-4-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): -5.983361
• LogD (pH = 7.4): -2.8910465
• 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.44
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 5