4-{[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 823937
• 分子式: C15H19N3O4S2
• 平均质量: 369.45906
• 单一同位素质量: 369.0816981
• SMILES: S(=O)(=O)(c1cc(sc1)C(=O)NC)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: CNC(=O)c1scc(c1)S(=O)(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C15H19N3O4S2/c1-9-3-4-13(22-9)11-6-18(7-12(11)16)24(20,21)10-5-14(23-8-10)15(19)17-2/h3-5,8,11-12H,6-7,16H2,1-2H3,(H,17,19)/t11-,12-/m0/s1
• InChIKey: KZDWDNCQXVDSMM-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]sulfonyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-ylsulfonyl]-N-methylthiophene-2-carboxamide
• 别名: 4-{[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]sulfonyl}-N-methylthiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.71905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.671206
• LogD (pH = 7.4): -1.1853734
• Log P: 0.1431517
• 摩尔折射率: 91.2359 cm^3
• 极化性: 35.488514 Å^3
• 极化表面积: 105.64 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: 1.15
• LOG S: -2.88
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 3