(2S,4S)-4-amino-N,N-diethyl-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide

• ChemBase编号: 858199
• 分子式: C12H23N3O3
• 平均质量: 257.32932
• 单一同位素质量: 257.17394161
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)COC
• Canonical SMILES: COCC(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)N
• InChI: InChI=1S/C12H23N3O3/c1-4-14(5-2)12(17)10-6-9(13)7-15(10)11(16)8-18-3/h9-10H,4-8,13H2,1-3H3/t9-,10-/m0/s1
• InChIKey: OXIFDVMCQMVSQH-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(2-methoxyacetyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-(methoxyacetyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.227798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.501578
• LogD (pH = 7.4): -3.2997518
• Log P: -1.5618746
• 摩尔折射率: 68.1718 cm^3
• 极化性: 26.779377 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: -1.07
• LOG S: -1.47
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5