1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(4-fluorophenyl)pyrrolidine

• ChemBase编号: 505774
• 分子式: C21H26FNO
• 平均质量: 327.4356432
• 单一同位素质量: 327.19984268
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C21H26FNO/c1-14-20(2,3)17-8-10-21(14,12-17)19(24)23-11-9-16(13-23)15-4-6-18(22)7-5-15/h4-7,16-17H,1,8-13H2,2-3H3
• InChIKey: DJXLOXBHRXJHTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(4-fluorophenyl)pyrrolidine
• IUPAC传统名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(4-fluorophenyl)pyrrolidine
• 别名: 1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-3-(4-fluorophenyl)pyrrolidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.0390167
• LogD (pH = 7.4): 4.0390205
• Log P: 4.0390205
• 摩尔折射率: 93.7817 cm^3
• 极化性: 36.37874 Å^3
• 极化表面积: 20.31 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: 4.18
• LOG S: -4.91
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2