2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetic acid

• ChemBase编号: 741426
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(CC(CC2(C1)CCN(CC(=O)O)CC2)c1ccccc1)CC
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)CC(=O)O)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-2-20-13-17(16-6-4-3-5-7-16)12-19(15-20)8-10-21(11-9-19)14-18(22)23/h3-7,17H,2,8-15H2,1H3,(H,22,23)
• InChIKey: BKRSIMJZKFQAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetic acid
• IUPAC传统名: {2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetic acid
• 别名: (2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.7002271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6513505
• LogD (pH = 7.4): -2.152023
• Log P: -0.58791035
• 摩尔折射率: 92.9245 cm^3
• 极化性: 36.299248 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.42
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4