(2S)-N-ethyl-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 792876
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)[C@H](C(=O)NCC)CCC1
• Canonical SMILES: CCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H28N2O3/c1-4-20-17(22)16-9-6-12-21(16)18(23)15-8-5-7-14(13-15)10-11-19(2,3)24/h5,7-8,13,16,24H,4,6,9-12H2,1-3H3,(H,20,22)/t16-/m0/s1
• InChIKey: IVRMCTXCBWMRMO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-ethyl-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-ethyl-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]pyrrolidine-2-carboxamide
• 别名: N-ethyl-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.074494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8035485
• LogD (pH = 7.4): 1.8035485
• Log P: 1.8035485
• 摩尔折射率: 94.9971 cm^3
• 极化性: 36.2835 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.06
• LOG S: -2.98
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6