N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 373264
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(noc(c1)C)C(=O)N[C@H]1C[C@H](N(C1)CCC=C(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCC=C(C)C)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C18H28N4O3/c1-5-19-18(24)16-10-14(11-22(16)8-6-7-12(2)3)20-17(23)15-9-13(4)25-21-15/h7,9,14,16H,5-6,8,10-11H2,1-4H3,(H,19,24)(H,20,23)/t14-,16-/m0/s1
• InChIKey: GELPTIAMZNFABI-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-5-methyl-1,2-oxazole-3-carboxamide
• 别名: (4S)-N-ethyl-4-{[(5-methylisoxazol-3-yl)carbonyl]amino}-1-(4-methylpent-3-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.532296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.57515377
• LogD (pH = 7.4): 0.88428897
• Log P: 1.0777539
• 摩尔折射率: 98.0091 cm^3
• 极化性: 36.65328 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.72
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7