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

• ChemBase编号: 407394
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2nocc2)C1)Cc1ncc[nH]1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1[nH]ccn1)NC(=O)c1ccon1)CC
• InChI: InChI=1S/C17H24N6O3/c1-3-22(4-2)17(25)14-9-12(20-16(24)13-5-8-26-21-13)10-23(14)11-15-18-6-7-19-15/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,18,19)(H,20,24)/t12-,14-/m0/s1
• InChIKey: BTOQAZGGGOUYAW-JSGCOSHPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.207909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1719025
• LogD (pH = 7.4): -0.5385692
• Log P: -0.5120611
• 摩尔折射率: 95.5259 cm^3
• 极化性: 36.067516 Å^3
• 极化表面积: 107.36 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: 2
• Log P: -1.32
• LOG S: -2.0
• 极化表面积: 107.36 Å^2
• 可自由旋转的化学键: 7