1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(4-fluorophenyl)-1,4-diazepane

• ChemBase编号: 455588
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: C(=O)([C@H]1[C@H]2C=C[C@@H](C1)C2)N1CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H23FN2O/c20-16-4-6-17(7-5-16)21-8-1-9-22(11-10-21)19(23)18-13-14-2-3-15(18)12-14/h2-7,14-15,18H,1,8-13H2/t14-,15+,18-/m1/s1
• InChIKey: RWYYFTALVGSODR-RVKKMQEKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(4-fluorophenyl)-1,4-diazepane
• IUPAC传统名: 1-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-4-(4-fluorophenyl)-1,4-diazepane
• 别名: 1-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-4-(4-fluorophenyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7515478
• LogD (pH = 7.4): 2.7749825
• Log P: 2.7752895
• 摩尔折射率: 90.9025 cm^3
• 极化性: 33.843224 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.11
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2