methyl (2S,4R)-4-(dimethylamino)-1-(2-methyl-1-benzofuran-7-carbonyl)pyrrolidine-2-carboxylate

• ChemBase编号: 530149
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: N1(C(=O)c2c3oc(cc3ccc2)C)[C@@H](C[C@H](C1)N(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc2c1oc(c2)C)N(C)C
• InChI: InChI=1S/C18H22N2O4/c1-11-8-12-6-5-7-14(16(12)24-11)17(21)20-10-13(19(2)3)9-15(20)18(22)23-4/h5-8,13,15H,9-10H2,1-4H3/t13-,15+/m1/s1
• InChIKey: BQUJSWLFLFOUJO-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.155374
• LogD (pH = 7.4): 0.6178837
• Log P: 1.432603
• 摩尔折射率: 90.1053 cm^3
• 极化性: 35.60293 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.67
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4