1-[7-(hydroxymethyl)-9-(pyrimidin-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase编号: 435460
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(c2ncccn2)CC(C2(CC1)CCN(C(=O)C)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)C)c1ncccn1
• InChI: InChI=1S/C16H24N4O2/c1-13(22)19-8-3-16(4-9-19)5-10-20(11-14(16)12-21)15-17-6-2-7-18-15/h2,6-7,14,21H,3-5,8-12H2,1H3
• InChIKey: AMGDHAIDASIXSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-9-(pyrimidin-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-9-(pyrimidin-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• 别名: (9-acetyl-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undec-1-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.412895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2883854
• LogD (pH = 7.4): -0.2861815
• Log P: -0.28615335
• 摩尔折射率: 85.3602 cm^3
• 极化性: 32.168694 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.97
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2