N-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 748409
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H21N3O5S/c1-9-5-6-15(23-9)13-7-19(8-14(13)17-12(4)20)25(21,22)16-10(2)18-24-11(16)3/h5-6,13-14H,7-8H2,1-4H3,(H,17,20)/t13-,14-/m1/s1
• InChIKey: JKLOQRDLSHEYOY-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-4-(5-methyl-2-furyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.313738
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32972473
• LogD (pH = 7.4): -0.3297226
• Log P: -0.32972255
• 摩尔折射率: 90.9979 cm^3
• 极化性: 35.039143 Å^3
• 极化表面积: 105.65 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: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.83
• 极化表面积: 105.65 Å^2
• 可自由旋转的化学键: 3