6-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 826028
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)c1cc2oc(=O)[nH]c2cc1C
• Canonical SMILES: O=c1oc2c([nH]1)cc(c(c2)S(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C)C
• InChI: InChI=1S/C17H25N3O4S/c1-10(2)12-8-20(9-14(12)19(4)5)25(22,23)16-7-15-13(6-11(16)3)18-17(21)24-15/h6-7,10,12,14H,8-9H2,1-5H3,(H,18,21)/t12-,14+/m0/s1
• InChIKey: GANKIVYKBKANGZ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 6-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-ylsulfonyl]-5-methyl-3H-1,3-benzoxazol-2-one
• 别名: 6-{[(3S*,4R*)-3-(dimethylamino)-4-isopropylpyrrolidin-1-yl]sulfonyl}-5-methyl-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• Acid pKa: 9.279567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62175566
• LogD (pH = 7.4): 1.1452345
• Log P: 1.8156303
• 摩尔折射率: 97.4084 cm^3
• 极化性: 37.76071 Å^3
• 极化表面积: 78.95 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: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.41
• 极化表面积: 86.62 Å^2
• 可自由旋转的化学键: 3