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

• ChemBase编号: 621429
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: N1(c2c(c(cc(n2)C)C)C#N)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCN1CCOCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1)C
• InChI: InChI=1S/C20H27N5O3/c1-14-10-15(2)22-19(16(14)11-21)24-12-17-18(13-24)28-20(26)25(17)5-3-4-23-6-8-27-9-7-23/h10,17-18H,3-9,12-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: ANNCZVHDRNEYHN-ZWKOTPCHSA-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]-4,6-dimethylpyridine-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]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 4,6-dimethyl-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): 0.20134528
• LogD (pH = 7.4): 1.3809296
• Log P: 1.4603806
• 摩尔折射率: 105.2728 cm^3
• 极化性: 40.002792 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: 0.75
• LOG S: -1.91
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5