2-(4-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}phenoxy)acetamide

• ChemBase编号: 713597
• 分子式: C17H27N3O4S
• 平均质量: 369.47898
• 单一同位素质量: 369.17222736
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)c1ccc(OCC(=O)N)cc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)S(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C17H27N3O4S/c1-12(2)15-9-20(10-16(15)19(3)4)25(22,23)14-7-5-13(6-8-14)24-11-17(18)21/h5-8,12,15-16H,9-11H2,1-4H3,(H2,18,21)/t15-,16+/m0/s1
• InChIKey: VUIZAAJZWWNIQZ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3S,4R)-3-(dimethylamino)-4-(propan-2-yl)pyrrolidin-1-yl]sulfonyl}phenoxy)acetamide
• IUPAC传统名: 2-{4-[(3S,4R)-3-(dimethylamino)-4-isopropylpyrrolidin-1-ylsulfonyl]phenoxy}acetamide
• 别名: 2-(4-{[(3S*,4R*)-3-(dimethylamino)-4-isopropyl-1-pyrrolidinyl]sulfonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.38184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9809006
• LogD (pH = 7.4): -0.20813224
• Log P: 0.71775585
• 摩尔折射率: 96.531 cm^3
• 极化性: 38.57063 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.62
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6