(2S,4R)-4-amino-N-ethyl-1-(2-methyl-1-benzofuran-7-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 469678
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)c2c3oc(cc3ccc2)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc2c1oc(c2)C)N
• InChI: InChI=1S/C17H21N3O3/c1-3-19-16(21)14-8-12(18)9-20(14)17(22)13-6-4-5-11-7-10(2)23-15(11)13/h4-7,12,14H,3,8-9,18H2,1-2H3,(H,19,21)/t12-,14+/m1/s1
• InChIKey: KDRHQXJYUFOPSK-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(2-methyl-1-benzofuran-7-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(2-methyl-1-benzofuran-7-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-[(2-methyl-1-benzofuran-7-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.18338
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6950188
• LogD (pH = 7.4): -1.4929557
• Log P: 0.24462202
• 摩尔折射率: 86.7344 cm^3
• 极化性: 34.202774 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: -0.3
• LOG S: -2.55
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 3