(2S,4R)-4-amino-N,N-diethyl-1-[2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 318231
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cn1c(=O)oc2c1cc(C)cc2)N)CC
• InChI: InChI=1S/C19H26N4O4/c1-4-21(5-2)18(25)15-9-13(20)10-22(15)17(24)11-23-14-8-12(3)6-7-16(14)27-19(23)26/h6-8,13,15H,4-5,9-11,20H2,1-3H3/t13-,15+/m1/s1
• InChIKey: AQSVUTSIULLYEZ-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9170167
• LogD (pH = 7.4): -1.7152053
• Log P: 0.022689983
• 摩尔折射率: 99.5806 cm^3
• 极化性: 38.58756 Å^3
• 极化表面积: 96.18 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: 0.65
• LOG S: -2.48
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5