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

• ChemBase编号: 768938
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2noc(c2)C)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C17H26N4O4/c1-3-18-17(23)15-9-12(10-21(15)13-4-6-24-7-5-13)19-16(22)14-8-11(2)25-20-14/h8,12-13,15H,3-7,9-10H2,1-2H3,(H,18,23)(H,19,22)/t12-,15-/m0/s1
• InChIKey: MSIYZWGVCOMOGS-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.18

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.531392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3709023
• LogD (pH = 7.4): -0.8476312
• Log P: -0.6109673
• 摩尔折射率: 92.6114 cm^3
• 极化性: 35.08094 Å^3
• 极化表面积: 96.7 Å^2