6-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase编号: 478255
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S(=O)(=O)(N1C[C@@H](C[C@H]1CO)N(C)C)c1cc2NC(=O)COc2cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2c(c1)NC(=O)CO2)N(C)C
• InChI: InChI=1S/C15H21N3O5S/c1-17(2)10-5-11(8-19)18(7-10)24(21,22)12-3-4-14-13(6-12)16-15(20)9-23-14/h3-4,6,10-11,19H,5,7-9H2,1-2H3,(H,16,20)/t10-,11+/m1/s1
• InChIKey: CPOHNXOVIYYCRY-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC传统名: 6-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]-2,4-dihydro-1,4-benzoxazin-3-one
• 别名: 6-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}-2H-1,4-benzoxazin-3(4H)-one

理论计算性质

JChem

• Acid pKa: 11.366104
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9514391
• LogD (pH = 7.4): -1.2738345
• Log P: -0.8554917
• 摩尔折射率: 89.3246 cm^3
• 极化性: 34.841152 Å^3
• 极化表面积: 99.18 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: 2
• Log P: 0.24
• LOG S: -3.31
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 3