(2S)-N2-[2-(cyclohex-1-en-1-yl)ethyl]-N2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 574696
• 分子式: C21H28FN3O2
• 平均质量: 373.4643232
• 单一同位素质量: 373.21655537
• SMILES: N1([C@H](C(=O)N(Cc2ccc(F)cc2)CCC2=CCCCC2)CCC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)[C@@H]1CCCN1C(=O)N)CCC1=CCCCC1
• InChI: InChI=1S/C21H28FN3O2/c22-18-10-8-17(9-11-18)15-24(14-12-16-5-2-1-3-6-16)20(26)19-7-4-13-25(19)21(23)27/h5,8-11,19H,1-4,6-7,12-15H2,(H2,23,27)/t19-/m0/s1
• InChIKey: BEHFUNCOMAZNJQ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N2-[2-(cyclohex-1-en-1-yl)ethyl]-N2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N2-[2-(cyclohex-1-en-1-yl)ethyl]-N2-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~2~-(2-cyclohex-1-en-1-ylethyl)-N~2~-(4-fluorobenzyl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.324191
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7621586
• LogD (pH = 7.4): 2.7621586
• Log P: 2.7621586
• 摩尔折射率: 104.0245 cm^3
• 极化性: 39.472385 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.93
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 6