(2S,4S)-4-amino-N-(2-methoxyethyl)-1-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 665932
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(C(=O)[C@@H]1C[C@@H](CN1C)N)Cc1cscc1
• InChI: InChI=1S/C14H23N3O2S/c1-16-9-12(15)7-13(16)14(18)17(4-5-19-2)8-11-3-6-20-10-11/h3,6,10,12-13H,4-5,7-9,15H2,1-2H3/t12-,13-/m0/s1
• InChIKey: NUSUXAMBLLGKID-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-(2-methoxyethyl)-1-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-(2-methoxyethyl)-1-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-(2-methoxyethyl)-1-methyl-N-(3-thienylmethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.003039
• LogD (pH = 7.4): -1.8136891
• Log P: 0.1296762
• 摩尔折射率: 80.7119 cm^3
• 极化性: 31.629393 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: 0.27
• LOG S: -2.91
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6