1-[(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 775740
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCC1)CC1CCN(C(=O)C[C@H]2[C@H]3C=C[C@@H](C2)C3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCCC1=O)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H28N2O2/c22-18-2-1-7-21(18)13-14-5-8-20(9-6-14)19(23)12-17-11-15-3-4-16(17)10-15/h3-4,14-17H,1-2,5-13H2/t15-,16+,17+/m1/s1
• InChIKey: ODAFBIXXNGUREH-IKGGRYGDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]acetyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-({1-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-4-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.96429235
• LogD (pH = 7.4): 0.96429366
• Log P: 0.96429366
• 摩尔折射率: 91.2828 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4