N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide

• ChemBase编号: 673322
• 分子式: C15H24N2O4S
• 平均质量: 328.42706
• 单一同位素质量: 328.14567826
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(S(=O)(=O)C)C2)C(C)C)c(oc(c1)C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)c1cc(oc1C)C)S(=O)(=O)C)C
• InChI: InChI=1S/C15H24N2O4S/c1-9(2)13-7-17(22(5,19)20)8-14(13)16-15(18)12-6-10(3)21-11(12)4/h6,9,13-14H,7-8H2,1-5H3,(H,16,18)/t13-,14+/m1/s1
• InChIKey: LRDVXYGHIGHWDZ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-2,5-dimethylfuran-3-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-2,5-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.693369
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48662108
• LogD (pH = 7.4): 0.48662117
• Log P: 0.4866212
• 摩尔折射率: 84.8698 cm^3
• 极化性: 32.954887 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.5
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3