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

• ChemBase编号: 842817
• 分子式: C21H34N6O2
• 平均质量: 402.53366
• 单一同位素质量: 402.27432436
• SMILES: C1(=O)N(CC2(O1)CCN(c1ncccn1)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1ncccn1)C
• InChI: InChI=1S/C21H34N6O2/c1-18(2)25-15-13-24(14-16-25)9-4-10-27-17-21(29-20(27)28)5-11-26(12-6-21)19-22-7-3-8-23-19/h3,7-8,18H,4-6,9-17H2,1-2H3
• InChIKey: ZOVZZYBYYOSSCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-8-(pyrimidin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-(pyrimidin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-pyrimidin-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9646136
• LogD (pH = 7.4): -0.3068371
• Log P: 1.1609075
• 摩尔折射率: 114.4654 cm^3
• 极化性: 43.762238 Å^3
• 极化表面积: 65.04 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: 1.89
• LOG S: -2.74
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6