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

• ChemBase编号: 631169
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N[C@@H]1[C@H](CN(C1)C(=O)C)C1CC1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)S(=O)(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-11-8-14(6-7-17(11)23-3)24(21,22)18-16-10-19(12(2)20)9-15(16)13-4-5-13/h6-8,13,15-16,18H,4-5,9-10H2,1-3H3/t15-,16+/m1/s1
• InChIKey: HGMOIIDDEIDSKN-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.484031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0996249
• LogD (pH = 7.4): 1.099312
• Log P: 1.0996289
• 摩尔折射率: 91.2377 cm^3
• 极化性: 36.25005 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: 2.42
• LOG S: -3.84
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4