1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one

• ChemBase编号: 668328
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1(C(c2n(ccc2)CC1)C)C(=O)CCN1OCCCC1
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)CCN1CCCCO1
• InChI: InChI=1S/C15H23N3O2/c1-13-14-5-4-7-16(14)10-11-18(13)15(19)6-9-17-8-2-3-12-20-17/h4-5,7,13H,2-3,6,8-12H2,1H3
• InChIKey: DEEQZFBINUBXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 1-methyl-2-[3-(1,2-oxazinan-2-yl)propanoyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7569192
• LogD (pH = 7.4): 0.7575144
• Log P: 0.75752205
• 摩尔折射率: 77.4763 cm^3
• 极化性: 30.261171 Å^3
• 极化表面积: 37.71 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: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.78
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 3