(2S,4S)-4-amino-1-[4-methoxy-3-(methoxymethyl)benzoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 861931
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C(=O)c2cc(c(cc2)OC)COC)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: COCc1cc(ccc1OC)C(=O)N1C[C@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C16H23N3O4/c1-18-15(20)13-7-12(17)8-19(13)16(21)10-4-5-14(23-3)11(6-10)9-22-2/h4-6,12-13H,7-9,17H2,1-3H3,(H,18,20)/t12-,13-/m0/s1
• InChIKey: KMDMUDXHBYAROR-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[4-methoxy-3-(methoxymethyl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[4-methoxy-3-(methoxymethyl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[4-methoxy-3-(methoxymethyl)benzoyl]-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.879808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6924062
• LogD (pH = 7.4): -2.490343
• Log P: -0.7527652
• 摩尔折射率: 86.0253 cm^3
• 极化性: 33.14206 Å^3
• 极化表面积: 93.89 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: 5
• 质子供体: 2
• Log P: -1.48
• LOG S: -1.59
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5