(2S,4S)-4-amino-N,N-diethyl-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 574758
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1oc2c(c1C)ccc(c2)OC)N)CC
• InChI: InChI=1S/C20H27N3O4/c1-5-22(6-2)19(24)16-9-13(21)11-23(16)20(25)18-12(3)15-8-7-14(26-4)10-17(15)27-18/h7-8,10,13,16H,5-6,9,11,21H2,1-4H3/t13-,16-/m0/s1
• InChIKey: MVCUCOQHEWQHRE-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.391186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0383368
• LogD (pH = 7.4): -0.836243
• Log P: 0.90129596
• 摩尔折射率: 102.6119 cm^3
• 极化性: 40.41017 Å^3
• 极化表面积: 89.01 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.24
• 极化表面积: 89.01 Å^2
• 可自由旋转的化学键: 5