2-{9-[(2S)-2-hydroxy-2-phenylacetyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}acetic acid

• ChemBase编号: 705158
• 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)[C@H](c1ccccc1)O)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(CCN(CC2)C(=O)[C@H](c2ccccc2)O)CCC1=O
• InChI: InChI=1S/C19H24N2O5/c22-15-6-7-19(13-21(15)12-16(23)24)8-10-20(11-9-19)18(26)17(25)14-4-2-1-3-5-14/h1-5,17,25H,6-13H2,(H,23,24)/t17-/m0/s1
• InChIKey: CVSIREOAEUIXHA-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8032136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8003244
• LogD (pH = 7.4): -3.362138
• Log P: -0.101228185
• 摩尔折射率: 93.5661 cm^3
• 极化性: 36.420635 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: 0.66
• LOG S: -2.39
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 4