(2S,4S)-4-amino-1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 376621
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)Cc1c2c(oc1)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(co2)CC(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C20H27N3O3/c1-4-13-5-6-18-16(7-13)14(11-26-18)8-19(24)23-10-15(21)9-17(23)20(25)22-12(2)3/h5-7,11-12,15,17H,4,8-10,21H2,1-3H3,(H,22,25)/t15-,17-/m0/s1
• InChIKey: TURXVUSMJPJFSN-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[2-(5-ethyl-1-benzofuran-3-yl)acetyl]-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(5-ethyl-1-benzofuran-3-yl)acetyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.087679
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5399201
• LogD (pH = 7.4): -0.33812615
• Log P: 1.3997911
• 摩尔折射率: 99.6971 cm^3
• 极化性: 39.934776 Å^3
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.51
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 5