3,5-dimethyl-N-[(3R,5S)-5-{[2-(pyridin-2-yl)ethyl]carbamoyl}pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 612773
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(C(=O)N[C@@H]2C[C@H](NC2)C(=O)NCCc2ncccc2)c(onc1C)C
• Canonical SMILES: O=C([C@H]1NC[C@@H](C1)NC(=O)c1c(C)noc1C)NCCc1ccccn1
• InChI: InChI=1S/C18H23N5O3/c1-11-16(12(2)26-23-11)18(25)22-14-9-15(21-10-14)17(24)20-8-6-13-5-3-4-7-19-13/h3-5,7,14-15,21H,6,8-10H2,1-2H3,(H,20,24)(H,22,25)/t14-,15+/m1/s1
• InChIKey: RCFAMPASCKGTDK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[(3R,5S)-5-{[2-(pyridin-2-yl)ethyl]carbamoyl}pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[(3R,5S)-5-{[2-(pyridin-2-yl)ethyl]carbamoyl}pyrrolidin-3-yl]-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-((3R,5S)-5-{[(2-pyridin-2-ylethyl)amino]carbonyl}pyrrolidin-3-yl)isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.416465
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8143878
• LogD (pH = 7.4): -2.2861474
• Log P: -0.74120414
• 摩尔折射率: 95.689 cm^3
• 极化性: 36.32347 Å^3
• 极化表面积: 109.15 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: 3
• Log P: -0.99
• LOG S: -0.97
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 6