methyl (2S,4S)-1-methyl-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)pyrrolidine-2-carboxylate

• ChemBase编号: 484680
• 分子式: C15H19N3O6S
• 平均质量: 369.39286
• 单一同位素质量: 369.09945634
• SMILES: S(=O)(=O)(N[C@H]1C[C@H](N(C1)C)C(=O)OC)c1cc2NC(=O)COc2cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C15H19N3O6S/c1-18-7-9(5-12(18)15(20)23-2)17-25(21,22)10-3-4-13-11(6-10)16-14(19)8-24-13/h3-4,6,9,12,17H,5,7-8H2,1-2H3,(H,16,19)/t9-,12-/m0/s1
• InChIKey: HVEBOLTZESVWAP-CABZTGNLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-methyl-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-methyl-4-(3-oxo-2,4-dihydro-1,4-benzoxazine-6-sulfonamido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-1-methyl-4-{[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)sulfonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.24748
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7525674
• LogD (pH = 7.4): -0.6156159
• Log P: -0.6129992
• 摩尔折射率: 89.0644 cm^3
• 极化性: 35.047325 Å^3
• 极化表面积: 114.04 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: 7
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.26
• 极化表面积: 114.04 Å^2
• 可自由旋转的化学键: 4