(2S)-N2-ethyl-N1-[2-(3-methylphenoxy)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 721176
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(N1[C@H](C(=O)NCC)CCC1)Nc1c(Oc2cc(ccc2)C)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1Oc1cccc(c1)C
• InChI: InChI=1S/C21H25N3O3/c1-3-22-20(25)18-11-7-13-24(18)21(26)23-17-10-4-5-12-19(17)27-16-9-6-8-15(2)14-16/h4-6,8-10,12,14,18H,3,7,11,13H2,1-2H3,(H,22,25)(H,23,26)/t18-/m0/s1
• InChIKey: HVDOXPSCVGDLPA-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N2-ethyl-N1-[2-(3-methylphenoxy)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N2-ethyl-N1-[2-(3-methylphenoxy)phenyl]pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~2~-ethyl-N~1~-[2-(3-methylphenoxy)phenyl]pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 11.70921
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2077496
• LogD (pH = 7.4): 3.2077296
• Log P: 3.2077498
• 摩尔折射率: 105.5115 cm^3
• 极化性: 39.96551 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.11
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5