(2S,4S)-4-amino-N-[2-(2-ethylphenoxy)ethyl]-N,1-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 822777
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: [C@@H]1(N(C[C@H](C1)N)C)C(=O)N(CCOc1c(CC)cccc1)C
• Canonical SMILES: CCc1ccccc1OCCN(C(=O)[C@@H]1C[C@@H](CN1C)N)C
• InChI: InChI=1S/C17H27N3O2/c1-4-13-7-5-6-8-16(13)22-10-9-19(2)17(21)15-11-14(18)12-20(15)3/h5-8,14-15H,4,9-12,18H2,1-3H3/t14-,15-/m0/s1
• InChIKey: LNGPLXVYBULCNQ-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-[2-(2-ethylphenoxy)ethyl]-N,1-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-[2-(2-ethylphenoxy)ethyl]-N,1-dimethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-[2-(2-ethylphenoxy)ethyl]-N,1-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9537866
• LogD (pH = 7.4): -0.6744846
• Log P: 1.2737763
• 摩尔折射率: 88.1444 cm^3
• 极化性: 34.718422 Å^3
• 极化表面积: 58.8 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.58
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6