6-{[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 644311
• 分子式: C16H20N2O5S
• 平均质量: 352.4054
• 单一同位素质量: 352.10929275
• SMILES: S(=O)(=O)(N1C[C@]([C@@H](C1)C)(C1CC1)O)c1cc2NC(=O)COc2cc1
• Canonical SMILES: O=C1COc2c(N1)cc(cc2)S(=O)(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C16H20N2O5S/c1-10-7-18(9-16(10,20)11-2-3-11)24(21,22)12-4-5-14-13(6-12)17-15(19)8-23-14/h4-6,10-11,20H,2-3,7-9H2,1H3,(H,17,19)/t10-,16+/m1/s1
• InChIKey: WUZWSHKNXZXKHY-HWPZZCPQSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-ylsulfonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]sulfonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.364921
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24976568
• LogD (pH = 7.4): 0.2497215
• Log P: 0.24976625
• 摩尔折射率: 87.8833 cm^3
• 极化性: 34.42835 Å^3
• 极化表面积: 95.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -2.09
• 极化表面积: 95.94 Å^2