2,2-bis(hydroxymethyl)-1-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}butan-1-one

• ChemBase编号: 691218
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(=O)C(CO)(CO)CC)CC2(CN(CC2)C)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCC2(C1)CCN(C2)C)(CO)CO
• InChI: InChI=1S/C15H28N2O3/c1-3-15(11-18,12-19)13(20)17-7-4-5-14(10-17)6-8-16(2)9-14/h18-19H,3-12H2,1-2H3
• InChIKey: RHANVRMUUJWZHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-bis(hydroxymethyl)-1-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}butan-1-one
• IUPAC传统名: 2,2-bis(hydroxymethyl)-1-{2-methyl-2,7-diazaspiro[4.5]decan-7-yl}butan-1-one
• 别名: 2-ethyl-2-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)carbonyl]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.53986
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.561439
• LogD (pH = 7.4): -1.9755424
• Log P: -0.35259113
• 摩尔折射率: 78.8937 cm^3
• 极化性: 30.88656 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.88
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4