(2S,4R)-4-amino-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 699722
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)Cc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)CC(O2)(C)C)N)CC
• InChI: InChI=1S/C20H31N3O2/c1-5-22(6-2)19(24)17-10-16(21)13-23(17)12-14-7-8-18-15(9-14)11-20(3,4)25-18/h7-9,16-17H,5-6,10-13,21H2,1-4H3/t16-,17+/m1/s1
• InChIKey: NWDQRRPKEDOEBA-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4912754
• LogD (pH = 7.4): -0.25582996
• Log P: 1.6891946
• 摩尔折射率: 100.8896 cm^3
• 极化性: 39.50916 Å^3
• 极化表面积: 58.8 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: 3.11
• LOG S: -4.38
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 5