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

• ChemBase编号: 558615
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC2)CCO)CC
• Canonical SMILES: OCCN1CCC2(CC1)CN(CC)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-2-21-15-19(8-10-20(11-9-19)12-13-22)14-17(18(21)23)16-6-4-3-5-7-16/h3-7,17,22H,2,8-15H2,1H3
• InChIKey: VYRVKKFYCDFIQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6894023
• LogD (pH = 7.4): -0.025795488
• Log P: 1.418209
• 摩尔折射率: 92.8606 cm^3
• 极化性: 36.164684 Å^3
• 极化表面积: 43.78 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: 2.41
• LOG S: -3.57
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4