9-[(2,2-dimethyloxan-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 533166
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: N1(C(=O)CCC2(C1)CCN(CC1CC(OCC1)(C)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)CC2CCOC(C2)(C)C)CCC1=O
• InChI: InChI=1S/C19H34N2O3/c1-18(2)13-16(4-12-24-18)14-20-8-6-19(7-9-20)5-3-17(23)21(15-19)10-11-22/h16,22H,3-15H2,1-2H3
• InChIKey: ILBZJWVSGJESSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2,2-dimethyloxan-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2,2-dimethyloxan-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9726596
• LogD (pH = 7.4): -2.2392735
• Log P: 0.50354934
• 摩尔折射率: 95.793 cm^3
• 极化性: 37.58764 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.36
• LOG S: -2.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4