(2S,4R)-4-amino-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 483949
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@H](C2)N)oc2c(c1C)ccc(c2)C
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C19H25N3O3/c1-10(2)21-18(23)15-8-13(20)9-22(15)19(24)17-12(4)14-6-5-11(3)7-16(14)25-17/h5-7,10,13,15H,8-9,20H2,1-4H3,(H,21,23)/t13-,15+/m1/s1
• InChIKey: ZHJJOUNNTAWECG-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.085175
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.531154
• LogD (pH = 7.4): -0.3290632
• Log P: 1.4084796
• 摩尔折射率: 95.9634 cm^3
• 极化性: 37.810146 Å^3
• 极化表面积: 88.57 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: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.13
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3