(2S,4S)-4-amino-N,N-diethyl-1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 845043
• 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)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1c2c(oc1)cc(cc2)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1coc2c1ccc(c2)C)N)CC
• InChI: InChI=1S/C20H27N3O3/c1-4-22(5-2)20(25)17-10-15(21)11-23(17)19(24)9-14-12-26-18-8-13(3)6-7-16(14)18/h6-8,12,15,17H,4-5,9-11,21H2,1-3H3/t15-,17-/m0/s1
• InChIKey: JMRZAESVEDRJNT-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[(6-methyl-1-benzofuran-3-yl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 19.406725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.820579
• LogD (pH = 7.4): -0.6187819
• Log P: 1.1191314
• 摩尔折射率: 100.3226 cm^3
• 极化性: 39.934834 Å^3
• 极化表面积: 79.78 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: 1
• Log P: 1.59
• LOG S: -3.16
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5