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

• ChemBase编号: 578818
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(cc(no1)C1CC1)C(=O)N[C@H]1C[C@H](N(Cc2ncc[nH]2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ncc[nH]1)NC(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C18H24N6O3/c1-2-19-17(25)14-7-12(9-24(14)10-16-20-5-6-21-16)22-18(26)15-8-13(23-27-15)11-3-4-11/h5-6,8,11-12,14H,2-4,7,9-10H2,1H3,(H,19,25)(H,20,21)(H,22,26)/t12-,14-/m0/s1
• InChIKey: GCHKKUTXRNOLEF-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: 3-cyclopropyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide
• 别名: (4S)-4-{[(3-cyclopropylisoxazol-5-yl)carbonyl]amino}-N-ethyl-1-(1H-imidazol-2-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.52899
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2928782
• LogD (pH = 7.4): -0.67302793
• Log P: -0.64722794
• 摩尔折射率: 98.1208 cm^3
• 极化性: 37.10664 Å^3
• 极化表面积: 116.15 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: 3
• Log P: -1.31
• LOG S: -2.1
• 极化表面积: 116.15 Å^2
• 可自由旋转的化学键: 7