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

• ChemBase编号: 529978
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CCN1OCCCC1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C16H25N3O2/c1-2-14-15-6-5-8-17(15)11-12-19(14)16(20)7-10-18-9-3-4-13-21-18/h5-6,8,14H,2-4,7,9-13H2,1H3
• InChIKey: PHGVNYNJUHUDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-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-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: 1-ethyl-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): 1.2794417
• LogD (pH = 7.4): 1.2800368
• Log P: 1.2800444
• 摩尔折射率: 82.0003 cm^3
• 极化性: 32.100723 Å^3
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.27
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4