N-[(3R,4S)-4-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 479787
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2C[C@@H]([C@@H](NC(=O)c3noc(c3)C)C2)C2CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1onc(c1)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H23N3O4/c1-10-6-14(12(3)25-10)19(24)22-8-15(13-4-5-13)17(9-22)20-18(23)16-7-11(2)26-21-16/h6-7,13,15,17H,4-5,8-9H2,1-3H3,(H,20,23)/t15-,17+/m1/s1
• InChIKey: DKGCWQQJFJDUOT-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-cyclopropyl-1-(2,5-dimethyl-3-furoyl)pyrrolidin-3-yl]-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.530355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3319879
• LogD (pH = 7.4): 1.3319851
• Log P: 1.331988
• 摩尔折射率: 96.3568 cm^3
• 极化性: 35.281605 Å^3
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.73
• 极化表面积: 88.58 Å^2
• 可自由旋转的化学键: 4