methyl (2S,4S)-1-methyl-4-[(morpholine-4-sulfonyl)amino]pyrrolidine-2-carboxylate

• ChemBase编号: 378123
• 分子式: C11H21N3O5S
• 平均质量: 307.36654
• 单一同位素质量: 307.12019179
• SMILES: S(=O)(=O)(N1CCOCC1)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H21N3O5S/c1-13-8-9(7-10(13)11(15)18-2)12-20(16,17)14-3-5-19-6-4-14/h9-10,12H,3-8H2,1-2H3/t9-,10-/m0/s1
• InChIKey: HBFSQJXFQLIEQQ-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-[(morpholine-4-sulfonyl)amino]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-[(morpholine-4-sulfonyl)amino]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-[(morpholin-4-ylsulfonyl)amino]pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.483179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0536473
• LogD (pH = 7.4): -1.7422949
• Log P: -1.7360961
• 摩尔折射率: 71.7909 cm^3
• 极化性: 29.50362 Å^3
• 极化表面积: 88.18 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: 6
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.8
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3