(2S,4S)-4-[3-(dimethyl-1,2-oxazol-4-yl)propanamido]-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 635960
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: c1(c(onc1C)C)CCC(=O)N[C@H]1C[C@H](N(C1)CCOC)C(=O)NCC
• Canonical SMILES: COCCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C18H30N4O4/c1-5-19-18(24)16-10-14(11-22(16)8-9-25-4)20-17(23)7-6-15-12(2)21-26-13(15)3/h14,16H,5-11H2,1-4H3,(H,19,24)(H,20,23)/t14-,16-/m0/s1
• InChIKey: AITPEKPAOBRMCW-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[3-(dimethyl-1,2-oxazol-4-yl)propanamido]-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[3-(dimethyl-1,2-oxazol-4-yl)propanamido]-N-ethyl-1-(2-methoxyethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-{[3-(3,5-dimethylisoxazol-4-yl)propanoyl]amino}-N-ethyl-1-(2-methoxyethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.860027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7577401
• LogD (pH = 7.4): -0.54412425
• Log P: -0.448875
• 摩尔折射率: 98.7953 cm^3
• 极化性: 37.744698 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.41
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 9