(2S,4S)-4-amino-1-[(2S)-2-methoxy-2-phenylacetyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 670449
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)[C@H](c2ccccc2)OC)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H](c1ccccc1)OC)N
• InChI: InChI=1S/C15H21N3O3/c1-17-14(19)12-8-11(16)9-18(12)15(20)13(21-2)10-6-4-3-5-7-10/h3-7,11-13H,8-9,16H2,1-2H3,(H,17,19)/t11-,12-,13-/m0/s1
• InChIKey: XTKZRZVIUJUNJS-AVGNSLFASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(2S)-2-methoxy-2-phenylacetyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(2S)-2-methoxy-2-phenylacetyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(2S)-2-methoxy-2-phenylacetyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.552528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5024388
• LogD (pH = 7.4): -2.3006072
• Log P: -0.5627372
• 摩尔折射率: 78.1358 cm^3
• 极化性: 30.817802 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.76
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4