8-(6-methylpyrimidin-4-yl)-3-{3-[4-(propan-2-yl)piperazin-1-yl]propyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 464415
• 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(c1cc(ncn1)C)CC2)CCCN1CCN(CC1)C(C)C
• Canonical SMILES: O=C1OC2(CN1CCCN1CCN(CC1)C(C)C)CCN(CC2)c1ncnc(c1)C
• InChI: InChI=1S/C22H36N6O2/c1-18(2)26-13-11-25(12-14-26)7-4-8-28-16-22(30-21(28)29)5-9-27(10-6-22)20-15-19(3)23-17-24-20/h15,17-18H,4-14,16H2,1-3H3
• InChIKey: YFZWCGPGQBWAEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methylpyrimidin-4-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-(6-methylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[3-(4-isopropylpiperazin-1-yl)propyl]-8-(6-methylpyrimidin-4-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): -2.4962811
• LogD (pH = 7.4): -0.27535573
• Log P: 1.2079492
• 摩尔折射率: 119.4244 cm^3
• 极化性: 45.51977 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: 1.17
• LOG S: -2.23
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6