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

• ChemBase编号: 740751
• 分子式: C22H36N6O2
• 平均质量: 416.56024
• 单一同位素质量: 416.28997442
• SMILES: C1(=O)N(CC2(O1)CCN(c1nccnc1C)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCN(CC1)CCCN1CC2(OC1=O)CCN(CC2)c1nccnc1C)C
• InChI: InChI=1S/C22H36N6O2/c1-18(2)26-15-13-25(14-16-26)9-4-10-28-17-22(30-21(28)29)5-11-27(12-6-22)20-19(3)23-7-8-24-20/h7-8,18H,4-6,9-17H2,1-3H3
• InChIKey: SPECNZADFMPWDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methylpyrazin-2-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-(3-methylpyrazin-2-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-(3-methylpyrazin-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): -2.4273498
• LogD (pH = 7.4): -0.77160394
• Log P: 0.6961147
• 摩尔折射率: 118.4463 cm^3
• 极化性: 45.52265 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: 1.42
• LOG S: -2.44
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6