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

• ChemBase编号: 456109
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(cc(no1)C(C)C)C(=O)N[C@H]1C[C@H](N(C1)C1CCOCC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C19H30N4O4/c1-4-20-18(24)16-9-13(11-23(16)14-5-7-26-8-6-14)21-19(25)17-10-15(12(2)3)22-27-17/h10,12-14,16H,4-9,11H2,1-3H3,(H,20,24)(H,21,25)/t13-,16-/m0/s1
• InChIKey: LPAYDRDJBUDQTF-BBRMVZONSA-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]-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]-3-isopropyl-1,2-oxazole-5-carboxamide
• 别名: (4S)-N-ethyl-4-{[(3-isopropylisoxazol-5-yl)carbonyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.570153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5232316
• LogD (pH = 7.4): -0.08362945
• Log P: 0.09851448
• 摩尔折射率: 101.5041 cm^3
• 极化性: 38.73715 Å^3
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.65
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6