2-[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 669558
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@H]2[C@@H](C1)OC(=O)N2CCCN1CCOCC1)C
• InChI: InChI=1S/C19H25N5O3/c1-14-3-4-15(11-20)18(21-14)23-12-16-17(13-23)27-19(25)24(16)6-2-5-22-7-9-26-10-8-22/h3-4,16-17H,2,5-10,12-13H2,1H3/t16-,17+/m0/s1
• InChIKey: AISWEGCCSDIPEH-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3aS,6aR)-3-[3-(morpholin-4-yl)propyl]-2-oxo-tetrahydropyrrolo[3,4-d][1,3]oxazol-5-yl]-6-methylpyridine-3-carbonitrile
• 别名: 6-methyl-2-[(3aS*,6aR*)-3-(3-morpholin-4-ylpropyl)-2-oxohexahydro-5H-pyrrolo[3,4-d][1,3]oxazol-5-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2810629
• LogD (pH = 7.4): 0.86791646
• Log P: 0.9469592
• 摩尔折射率: 100.2316 cm^3
• 极化性: 38.24391 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.72
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5