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

• ChemBase编号: 408115
• 分子式: C14H19N3O4S2
• 平均质量: 357.44836
• 单一同位素质量: 357.0816981
• SMILES: S(=O)(=O)(N1C[C@@H](C[C@H]1CO)N(C)C)c1cc2sc(=O)[nH]c2cc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1S(=O)(=O)c1ccc2c(c1)sc(=O)[nH]2)N(C)C
• InChI: InChI=1S/C14H19N3O4S2/c1-16(2)9-5-10(8-18)17(7-9)23(20,21)11-3-4-12-13(6-11)22-14(19)15-12/h3-4,6,9-10,18H,5,7-8H2,1-2H3,(H,15,19)/t9-,10+/m1/s1
• InChIKey: SOSCYMUEBGCHCH-ZJUUUORDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.902043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7165369
• LogD (pH = 7.4): -0.03901643
• Log P: 0.3794088
• 摩尔折射率: 91.207 cm^3
• 极化性: 35.366222 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.71
• LOG S: -1.4
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3