(2S,4R)-4-amino-1-[(2,6-dimethoxyphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 568747
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1(Cc2c(OC)cccc2OC)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c(OC)cccc1OC)N
• InChI: InChI=1S/C16H25N3O3/c1-4-18-16(20)13-8-11(17)9-19(13)10-12-14(21-2)6-5-7-15(12)22-3/h5-7,11,13H,4,8-10,17H2,1-3H3,(H,18,20)/t11-,13+/m1/s1
• InChIKey: YFPMAUYFNCVHKM-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(2,6-dimethoxyphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(2,6-dimethoxyphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(2,6-dimethoxybenzyl)-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.334661
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7908766
• LogD (pH = 7.4): -1.7235337
• Log P: 0.21399911
• 摩尔折射率: 85.3409 cm^3
• 极化性: 33.627693 Å^3
• 极化表面积: 76.82 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: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.35
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6