N-[(3S,5S)-5-(diethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 836956
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2nocc2)C1)Cc1cnccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1nocc1)CC
• InChI: InChI=1S/C19H25N5O3/c1-3-23(4-2)19(26)17-10-15(21-18(25)16-7-9-27-22-16)13-24(17)12-14-6-5-8-20-11-14/h5-9,11,15,17H,3-4,10,12-13H2,1-2H3,(H,21,25)/t15-,17-/m0/s1
• InChIKey: CZMHXMFBUHEQHC-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4S)-N,N-diethyl-4-[(isoxazol-3-ylcarbonyl)amino]-1-(pyridin-3-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.421914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47009867
• LogD (pH = 7.4): 0.28849334
• Log P: 0.31557
• 摩尔折射率: 101.0872 cm^3
• 极化性: 38.309517 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: -1.26
• LOG S: -0.84
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7