(2S)-N2-[2-(4-fluorophenyl)ethyl]-N2-(pyridin-3-ylmethyl)pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 538609
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: N1([C@H](C(=O)N(Cc2cnccc2)CCc2ccc(F)cc2)CCC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)[C@@H]1CCCN1C(=O)N)Cc1cccnc1
• InChI: InChI=1S/C20H23FN4O2/c21-17-7-5-15(6-8-17)9-12-24(14-16-3-1-10-23-13-16)19(26)18-4-2-11-25(18)20(22)27/h1,3,5-8,10,13,18H,2,4,9,11-12,14H2,(H2,22,27)/t18-/m0/s1
• InChIKey: QDYRBSBMHIJTIE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N2-[2-(4-fluorophenyl)ethyl]-N2-(pyridin-3-ylmethyl)pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N2-[2-(4-fluorophenyl)ethyl]-N2-(pyridin-3-ylmethyl)pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~2~-[2-(4-fluorophenyl)ethyl]-N~2~-(pyridin-3-ylmethyl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.373302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4100282
• LogD (pH = 7.4): 1.4812921
• Log P: 1.4823018
• 摩尔折射率: 99.9622 cm^3
• 极化性: 38.102715 Å^3
• 极化表面积: 79.53 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: 3
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.03
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 6