2-{9-[2-(3-hydroxyphenyl)acetyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase编号: 651715
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(O)ccc1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)Cc2cccc(c2)O)CCC1=O
• InChI: InChI=1S/C19H24N2O5/c22-15-3-1-2-14(10-15)11-17(24)20-8-6-19(7-9-20)5-4-16(23)21(13-19)12-18(25)26/h1-3,10,22H,4-9,11-13H2,(H,25,26)
• InChIKey: LNRJLGDJLYQHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-[2-(3-hydroxyphenyl)acetyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• IUPAC传统名: {9-[2-(3-hydroxyphenyl)acetyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid
• 别名: {9-[(3-hydroxyphenyl)acetyl]-3-oxo-2,9-diazaspiro[5.5]undec-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8032143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3887811
• LogD (pH = 7.4): -2.954478
• Log P: 0.31036496
• 摩尔折射率: 94.2088 cm^3
• 极化性: 36.40939 Å^3
• 极化表面积: 98.15 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.71
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4