1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-hydroxy-2-methylpropan-1-one

• ChemBase编号: 461232
• 分子式: C14H27N3O2
• 平均质量: 269.38308
• 单一同位素质量: 269.21032712
• SMILES: C12(N(CCN(C2)C)C)CCN(C(=O)C(O)(C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)C(O)(C)C)C
• InChI: InChI=1S/C14H27N3O2/c1-13(2,19)12(18)17-7-5-14(6-8-17)11-15(3)9-10-16(14)4/h19H,5-11H2,1-4H3
• InChIKey: VIHSWCYWBAIOCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-hydroxy-2-methylpropan-1-one
• IUPAC传统名: 1-{1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-hydroxy-2-methylpropan-1-one
• 别名: 1-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)-2-methyl-1-oxopropan-2-ol

理论计算性质

JChem

• Acid pKa: 13.305412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7982352
• LogD (pH = 7.4): -2.195193
• Log P: -0.6009597
• 摩尔折射率: 76.5595 cm^3
• 极化性: 29.941206 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.18
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 1