N-[(3S,4R)-1-(2-fluoro-5-methylbenzenesulfonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 467060
• 分子式: C18H21FN2O4S
• 平均质量: 380.4337432
• 单一同位素质量: 380.12060638
• SMILES: S(=O)(=O)(N1C[C@@H](c2oc(cc2)C)[C@@H](C1)NC(=O)C)c1c(ccc(c1)C)F
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(o1)C)S(=O)(=O)c1cc(C)ccc1F
• InChI: InChI=1S/C18H21FN2O4S/c1-11-4-6-15(19)18(8-11)26(23,24)21-9-14(16(10-21)20-13(3)22)17-7-5-12(2)25-17/h4-8,14,16H,9-10H2,1-3H3,(H,20,22)/t14-,16-/m1/s1
• InChIKey: CFZVXDTYIUWTMM-GDBMZVCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.144033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6309239
• LogD (pH = 7.4): 1.6309239
• Log P: 1.6309239
• 摩尔折射率: 95.0723 cm^3
• 极化性: 36.88968 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: 2.6
• LOG S: -4.19
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 3