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

• ChemBase编号: 543044
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H28N2O2/c1-2-20-13-19(12-18(20)23)5-7-21(8-6-19)17(22)11-16-10-14-3-4-15(16)9-14/h3-4,14-16H,2,5-13H2,1H3/t14-,15+,16+/m1/s1
• InChIKey: RSFJWCWURDNZQA-PMPSAXMXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.81977063
• LogD (pH = 7.4): 0.81977206
• Log P: 0.8197721
• 摩尔折射率: 91.1569 cm^3
• 极化性: 34.98497 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.46
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3