2-(oxolan-2-ylmethyl)-9-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 481655
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: n1c2n(nc1CN1CCC3(CN(C(=O)CC3)CC3OCCC3)CC1)cccn2
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C20H28N6O2/c27-18-4-5-20(15-25(18)13-16-3-1-12-28-16)6-10-24(11-7-20)14-17-22-19-21-8-2-9-26(19)23-17/h2,8-9,16H,1,3-7,10-15H2
• InChIKey: AOZMNPPKPIULPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-9-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-9-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(tetrahydrofuran-2-ylmethyl)-9-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.11087428
• LogD (pH = 7.4): 1.0340912
• Log P: 1.0770897
• 摩尔折射率: 117.0751 cm^3
• 极化性: 40.40731 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.02
• LOG S: -3.33
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 4