2-(8-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid

• ChemBase编号: 339176
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2)CC(=O)O
• Canonical SMILES: O=C(N1CCC2(CC1)CN(C(=O)O2)CC(=O)O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C18H24N2O5/c21-15(9-14-8-12-1-2-13(14)7-12)19-5-3-18(4-6-19)11-20(10-16(22)23)17(24)25-18/h1-2,12-14H,3-11H2,(H,22,23)/t12-,13+,14+/m1/s1
• InChIKey: VEYLPQIAFAAACZ-RDBSUJKOSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid
• IUPAC传统名: (8-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl)acetic acid
• 别名: {8-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5314057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.835359
• LogD (pH = 7.4): -3.2395923
• Log P: 0.12620816
• 摩尔折射率: 89.1983 cm^3
• 极化性: 34.453346 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 1.84
• LOG S: -3.31
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4