7-(2-hydroxyethyl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 744526
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c2n(nc1CN1CC3(C(=O)N(CCC3)CCO)CC1)cccn2
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C16H22N6O2/c23-10-9-21-6-1-3-16(14(21)24)4-8-20(12-16)11-13-18-15-17-5-2-7-22(15)19-13/h2,5,7,23H,1,3-4,6,8-12H2
• InChIKey: BTJUBXXAMUKLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4584904
• LogD (pH = 7.4): -0.05647158
• Log P: 0.105648816
• 摩尔折射率: 100.5635 cm^3
• 极化性: 33.718517 Å^3
• 极化表面积: 86.86 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: 1
• Log P: -0.57
• LOG S: -2.43
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4