(3aS,6aR)-5-[(5-ethylpyridin-2-yl)methyl]-3-[3-(morpholin-4-yl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one

• ChemBase编号: 463564
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C1(=O)N([C@@H]2[C@H](O1)CN(C2)Cc1ncc(cc1)CC)CCCN1CCOCC1
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H]2[C@H](C1)N(C(=O)O2)CCCN1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-2-16-4-5-17(21-12-16)13-23-14-18-19(15-23)27-20(25)24(18)7-3-6-22-8-10-26-11-9-22/h4-5,12,18-19H,2-3,6-11,13-15H2,1H3/t18-,19+/m0/s1
• InChIKey: OUVXYBCDAVNFKQ-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.45475784
• LogD (pH = 7.4): 1.1483369
• Log P: 1.2378502
• 摩尔折射率: 102.8391 cm^3
• 极化性: 40.442703 Å^3
• 极化表面积: 58.14 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: 0
• Log P: 0.79
• LOG S: -0.3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7