(2S,4S)-4-amino-N-[2-(4-ethoxyphenyl)propan-2-yl]-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 345871
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: N1([C@H](C(=O)NC(c2ccc(cc2)OCC)(C)C)C[C@@H](C1)N)C
• Canonical SMILES: CCOc1ccc(cc1)C(NC(=O)[C@@H]1C[C@@H](CN1C)N)(C)C
• InChI: InChI=1S/C17H27N3O2/c1-5-22-14-8-6-12(7-9-14)17(2,3)19-16(21)15-10-13(18)11-20(15)4/h6-9,13,15H,5,10-11,18H2,1-4H3,(H,19,21)/t13-,15-/m0/s1
• InChIKey: CWLMLTDZAIANJI-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[2-(4-ethoxyphenyl)propan-2-yl]-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[2-(4-ethoxyphenyl)propan-2-yl]-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-[1-(4-ethoxyphenyl)-1-methylethyl]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.830671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.124543
• LogD (pH = 7.4): -0.87755394
• Log P: 1.068822
• 摩尔折射率: 87.9347 cm^3
• 极化性: 34.79029 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.39
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5