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

• ChemBase编号: 861340
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CN1CCN(c3ncccn3)CC1)CC2)C
• Canonical SMILES: O=C(N1CCC2(CC1)OC(=O)N(C2)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H26N6O3/c1-21-14-18(27-17(21)26)3-7-23(8-4-18)15(25)13-22-9-11-24(12-10-22)16-19-5-2-6-20-16/h2,5-6H,3-4,7-14H2,1H3
• InChIKey: LCKNZFIHZLJMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-{[4-(2-pyrimidinyl)-1-piperazinyl]acetyl}-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): -1.2869459
• LogD (pH = 7.4): -0.5949761
• Log P: -0.5726869
• 摩尔折射率: 100.1137 cm^3
• 极化性: 37.980602 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.95
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3