2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 700497
• 分子式: C21H27FN2O
• 平均质量: 342.4502832
• 单一同位素质量: 342.21074171
• SMILES: C(=O)(N1CCN(Cc2c(F)cccc2)CCC1)C[C@H]1[C@H]2C=C[C@@H](C1)C2
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccccc1F)C[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C21H27FN2O/c22-20-5-2-1-4-18(20)15-23-8-3-9-24(11-10-23)21(25)14-19-13-16-6-7-17(19)12-16/h1-2,4-7,16-17,19H,3,8-15H2/t16-,17+,19+/m1/s1
• InChIKey: HFKZHDRBNKVKRE-AOIWGVFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]-1-{4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-ylacetyl]-4-(2-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1112903
• LogD (pH = 7.4): 2.5911543
• Log P: 2.7972438
• 摩尔折射率: 99.5917 cm^3
• 极化性: 37.904266 Å^3
• 极化表面积: 23.55 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: 3.6
• LOG S: -4.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4