(2S,4S)-4-amino-N-ethyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 490536
• 分子式: C11H19N5O3S
• 平均质量: 301.36526
• 单一同位素质量: 301.12086049
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ncn(c1)C)N
• InChI: InChI=1S/C11H19N5O3S/c1-3-13-11(17)9-4-8(12)5-16(9)20(18,19)10-6-15(2)7-14-10/h6-9H,3-5,12H2,1-2H3,(H,13,17)/t8-,9-/m0/s1
• InChIKey: IJMSRGLBBLKXIF-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-(1-methylimidazol-4-ylsulfonyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.693037
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5937114
• LogD (pH = 7.4): -3.3699458
• Log P: -1.6590086
• 摩尔折射率: 73.9881 cm^3
• 极化性: 29.205656 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -2.33
• LOG S: -0.72
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3