(2S,4S)-N-ethyl-1-(2-hydroxyethyl)-4-[2-(naphthalen-1-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 727270
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1c2c(ccc1)cccc2)CCO
• Canonical SMILES: OCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C21H27N3O3/c1-2-22-21(27)19-13-17(14-24(19)10-11-25)23-20(26)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,17,19,25H,2,10-14H2,1H3,(H,22,27)(H,23,26)/t17-,19-/m0/s1
• InChIKey: LZEZPVGDOGHYME-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(2-hydroxyethyl)-4-[2-(naphthalen-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(2-hydroxyethyl)-4-[2-(naphthalen-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(2-hydroxyethyl)-4-[(1-naphthylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.132322
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.47323307
• LogD (pH = 7.4): 0.67732894
• Log P: 0.7574297
• 摩尔折射率: 104.7101 cm^3
• 极化性: 41.92193 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.76
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7