N-[(3S,4R)-1-(2-methylfuran-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 620745
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C(=O)c2c(occ2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccoc1C
• InChI: InChI=1S/C19H22N2O3/c1-12-4-6-15(7-5-12)17-10-21(11-18(17)20-14(3)22)19(23)16-8-9-24-13(16)2/h4-9,17-18H,10-11H2,1-3H3,(H,20,22)/t17-,18+/m0/s1
• InChIKey: HRILOQFSSWVKNN-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.212351
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7076585
• LogD (pH = 7.4): 1.7076586
• Log P: 1.7076586
• 摩尔折射率: 92.1057 cm^3
• 极化性: 34.6907 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.49
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3