(2S,4S)-4-amino-1-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 830898
• 分子式: C10H22N4O3S
• 平均质量: 278.37168
• 单一同位素质量: 278.14126158
• SMILES: S(=O)(=O)(N(CCNC(=O)[C@H]1N(C[C@H](C1)N)C)C)C
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NCCN(S(=O)(=O)C)C)C
• InChI: InChI=1S/C10H22N4O3S/c1-13-7-8(11)6-9(13)10(15)12-4-5-14(2)18(3,16)17/h8-9H,4-7,11H2,1-3H3,(H,12,15)/t8-,9-/m0/s1
• InChIKey: MYZSIDFKTNXUAR-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-methyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.185561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.0188065
• LogD (pH = 7.4): -4.7584996
• Log P: -2.8113618
• 摩尔折射率: 68.9446 cm^3
• 极化性: 28.062763 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.94
• LOG S: -0.88
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4