(3aS,6aR)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 502892
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(C(=O)N2C[C@@H]3N(C(=O)O[C@@H]3C2)Cc2ncccc2)c2n(nc1)cccc2
• Canonical SMILES: O=C1O[C@H]2[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H17N5O3/c25-18(14-9-21-24-8-4-2-6-15(14)24)22-11-16-17(12-22)27-19(26)23(16)10-13-5-1-3-7-20-13/h1-9,16-17H,10-12H2/t16-,17+/m0/s1
• InChIKey: OBWSOPHHGOYMAS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-(pyridin-2-ylmethyl)-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3-(pyridin-2-ylmethyl)-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-(pyridin-2-ylmethyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.013173
• LogD (pH = 7.4): 1.0305359
• Log P: 1.0307622
• 摩尔折射率: 106.0995 cm^3
• 极化性: 37.00785 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.55
• LOG S: -1.39
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3