N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzene-1-sulfonamide

• ChemBase编号: 783472
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)N[C@@H]1[C@H](CN(C1)C(=O)C)C1CC1
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C)C
• InChI: InChI=1S/C17H24N2O4S/c1-11-4-7-16(23-3)17(8-11)24(21,22)18-15-10-19(12(2)20)9-14(15)13-5-6-13/h4,7-8,13-15,18H,5-6,9-10H2,1-3H3/t14-,15+/m1/s1
• InChIKey: QGMGJAKDNBFUNE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzene-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-2-methoxy-5-methylbenzenesulfonamide
• 别名: N-[(3R*,4S*)-1-acetyl-4-cyclopropyl-3-pyrrolidinyl]-2-methoxy-5-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.66441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0996025
• LogD (pH = 7.4): 1.0975422
• Log P: 1.0996289
• 摩尔折射率: 91.2377 cm^3
• 极化性: 36.251762 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.32
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4