1-[7-(hydroxymethyl)-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one

• ChemBase编号: 851995
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(onc1C)CN1CC(C2(CCN(C(=O)C)CC2)CC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C(=O)C)Cc1onc(n1)C
• InChI: InChI=1S/C16H26N4O3/c1-12-17-15(23-18-12)10-19-6-3-16(14(9-19)11-21)4-7-20(8-5-16)13(2)22/h14,21H,3-11H2,1-2H3
• InChIKey: DHOYIPVZIKZFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(hydroxymethyl)-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethan-1-one
• IUPAC传统名: 1-[7-(hydroxymethyl)-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone
• 别名: {9-acetyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.413723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.476242
• LogD (pH = 7.4): -0.8707726
• Log P: -0.56029904
• 摩尔折射率: 87.4315 cm^3
• 极化性: 33.092297 Å^3
• 极化表面积: 82.7 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: 1
• Log P: -0.78
• LOG S: -2.19
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 3