2-ethyl-9-(3-hydroxypropanoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 567109
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CCO)CC2)CC
• Canonical SMILES: OCCC(=O)N1CCC2(CC1)CN(CC)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-2-21-15-20(9-11-22(12-10-20)18(24)8-13-23)14-17(19(21)25)16-6-4-3-5-7-16/h3-7,17,23H,2,8-15H2,1H3
• InChIKey: MABYRSCCEHVTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(3-hydroxypropanoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(3-hydroxypropanoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(3-hydroxypropanoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.771119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7549699
• LogD (pH = 7.4): 0.75497
• Log P: 0.75497
• 摩尔折射率: 97.2411 cm^3
• 极化性: 37.689342 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.95
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4