(2S,4S)-4-amino-1-[(2,5-dimethoxyphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 637102
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(OC)ccc1OC)N
• InChI: InChI=1S/C16H25N3O3/c1-4-18-16(20)14-8-12(17)10-19(14)9-11-7-13(21-2)5-6-15(11)22-3/h5-7,12,14H,4,8-10,17H2,1-3H3,(H,18,20)/t12-,14-/m0/s1
• InChIKey: KODORNSURSHYFB-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(2,5-dimethoxyphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(2,5-dimethoxyphenyl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(2,5-dimethoxybenzyl)-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.324883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8003554
• LogD (pH = 7.4): -1.7238678
• Log P: 0.21399911
• 摩尔折射率: 85.3409 cm^3
• 极化性: 33.626545 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