(2S,4S)-4-amino-1-(2,6-dimethoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 550000
• 分子式: C16H23N3O4
• 平均质量: 321.37152
• 单一同位素质量: 321.16885623
• SMILES: N1(C(=O)c2c(OC)cccc2OC)[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1c(OC)cccc1OC)N
• InChI: InChI=1S/C16H23N3O4/c1-4-18-15(20)11-8-10(17)9-19(11)16(21)14-12(22-2)6-5-7-13(14)23-3/h5-7,10-11H,4,8-9,17H2,1-3H3,(H,18,20)/t10-,11-/m0/s1
• InChIKey: CJJKWSGWWPVFLO-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2,6-dimethoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2,6-dimethoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(2,6-dimethoxybenzoyl)-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.023715
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.369046
• LogD (pH = 7.4): -2.1669827
• Log P: -0.42940524
• 摩尔折射率: 85.67 cm^3
• 极化性: 33.137184 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: 0.4
• LOG S: -1.89
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5