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

• ChemBase编号: 713523
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(c2nc(cnc2C)C)C[C@@H]2N(C(=O)O[C@@H]2C1)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCN1C(=O)O[C@H]2[C@@H]1CN(C2)c1nc(C)cnc1C
• InChI: InChI=1S/C21H26N4O3/c1-14-11-22-15(2)20(23-14)24-12-18-19(13-24)28-21(26)25(18)10-4-5-16-6-8-17(27-3)9-7-16/h6-9,11,18-19H,4-5,10,12-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: RLPMEVCWZZLHEN-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aR)-5-(3,6-dimethylpyrazin-2-yl)-3-[3-(4-methoxyphenyl)propyl]-hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
• IUPAC传统名: (3aS,6aR)-5-(3,6-dimethylpyrazin-2-yl)-3-[3-(4-methoxyphenyl)propyl]-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
• 别名: (3aS*,6aR*)-5-(3,6-dimethyl-2-pyrazinyl)-3-[3-(4-methoxyphenyl)propyl]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): 2.4440796
• LogD (pH = 7.4): 2.4444835
• Log P: 2.4444888
• 摩尔折射率: 105.4174 cm^3
• 极化性: 40.507217 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.73
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5