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

• ChemBase编号: 483611
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: O1c2c(CC1(C)C)cc(CNC(=O)[C@H]1NC[C@@H](C1)N)cc2
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C16H23N3O2/c1-16(2)7-11-5-10(3-4-14(11)21-16)8-19-15(20)13-6-12(17)9-18-13/h3-5,12-13,18H,6-9,17H2,1-2H3,(H,19,20)/t12-,13+/m1/s1
• InChIKey: WOIUKWQCRFPKNH-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.307127
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.0524116
• LogD (pH = 7.4): -1.9221097
• Log P: 0.36885467
• 摩尔折射率: 81.201 cm^3
• 极化性: 32.139755 Å^3
• 极化表面积: 76.38 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: 3
• Log P: 0.55
• LOG S: -1.78
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3