methyl (2S,4S)-1-methyl-4-[2-(pyridin-4-yl)ethanesulfonamido]pyrrolidine-2-carboxylate

• ChemBase编号: 484097
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: S(=O)(=O)(N[C@H]1C[C@H](N(C1)C)C(=O)OC)CCc1ccncc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)CCc1ccncc1
• InChI: InChI=1S/C14H21N3O4S/c1-17-10-12(9-13(17)14(18)21-2)16-22(19,20)8-5-11-3-6-15-7-4-11/h3-4,6-7,12-13,16H,5,8-10H2,1-2H3/t12-,13-/m0/s1
• InChIKey: XOEPIKGHOVIXFH-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-[2-(pyridin-4-yl)ethanesulfonamido]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-[2-(pyridin-4-yl)ethanesulfonamido]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[(2-pyridin-4-ylethyl)sulfonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.309469
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8925834
• LogD (pH = 7.4): -0.56696934
• Log P: -0.5612423
• 摩尔折射率: 81.4828 cm^3
• 极化性: 32.93834 Å^3
• 极化表面积: 88.6 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: 6
• 质子供体: 1
• Log P: 0.26
• LOG S: -0.81
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6