(2S,4R)-4-amino-N,N-diethyl-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 672609
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@H](C2)N)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)N
• InChI: InChI=1S/C16H26N4O3/c1-5-13-18-10(4)14(23-13)16(22)20-9-11(17)8-12(20)15(21)19(6-2)7-3/h11-12H,5-9,17H2,1-4H3/t11-,12+/m1/s1
• InChIKey: OSLGXWIGHWQASP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.39115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.656349
• LogD (pH = 7.4): -2.4542542
• Log P: -0.7167154
• 摩尔折射率: 86.6349 cm^3
• 极化性: 33.1553 Å^3
• 极化表面积: 92.67 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: -1.8
• LOG S: -1.32
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5