methyl (2S,4R)-1-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamido)pyrrolidine-2-carboxylate

• ChemBase编号: 474516
• 分子式: C16H23N3O5S
• 平均质量: 369.43592
• 单一同位素质量: 369.13584185
• SMILES: S(=O)(=O)(N[C@@H]1C[C@H](N(C1)C)C(=O)OC)c1cc2c(N(CCO2)C)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NS(=O)(=O)c1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C16H23N3O5S/c1-18-6-7-24-15-9-12(4-5-13(15)18)25(21,22)17-11-8-14(16(20)23-3)19(2)10-11/h4-5,9,11,14,17H,6-8,10H2,1-3H3/t11-,14+/m1/s1
• InChIKey: WKTGWIDMVYZOAN-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-(4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-sulfonamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-(4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamido)pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-{[(4-methyl-3,4-dihydro-2H-1,4-benzoxazin-7-yl)sulfonyl]amino}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.678258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23146936
• LogD (pH = 7.4): 0.38197428
• Log P: 0.38448033
• 摩尔折射率: 93.2201 cm^3
• 极化性: 36.754 Å^3
• 极化表面积: 88.18 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: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.47
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4