(2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 646921
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CCc1cc(c(cc1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1ccc(c(c1)C)C)N
• InChI: InChI=1S/C18H27N3O2/c1-4-20-18(23)16-10-15(19)11-21(16)17(22)8-7-14-6-5-12(2)13(3)9-14/h5-6,9,15-16H,4,7-8,10-11,19H2,1-3H3,(H,20,23)/t15-,16+/m1/s1
• InChIKey: RAACQVNOSLAPBR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[3-(3,4-dimethylphenyl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.540226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6021984
• LogD (pH = 7.4): -0.40040866
• Log P: 1.3375142
• 摩尔折射率: 91.4784 cm^3
• 极化性: 35.485096 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.86
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5