1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 509014
• 分子式: C21H27FN2O
• 平均质量: 342.4502832
• 单一同位素质量: 342.21074171
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)C[C@@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C1CCC(N1C[C@H]1C[C@H]2C[C@@H]1C=C2)CCNCc1ccccc1F
• InChI: InChI=1S/C21H27FN2O/c22-20-4-2-1-3-17(20)13-23-10-9-19-7-8-21(25)24(19)14-18-12-15-5-6-16(18)11-15/h1-6,15-16,18-19,23H,7-14H2/t15-,16+,18-,19?/m1/s1
• InChIKey: UQVRBEAGRHMJEP-LUTGFWOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-[(1R*,2S*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-{2-[(2-fluorobenzyl)amino]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.35340494
• LogD (pH = 7.4): 1.1180599
• Log P: 2.6846704
• 摩尔折射率: 98.7992 cm^3
• 极化性: 37.904297 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.22
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7