5-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-1-methylazepan-2-one

• ChemBase编号: 619168
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c12n(c(cc2)C)CCN(C1C)C1CCN(C(=O)CC1)C
• Canonical SMILES: CN1CCC(CCC1=O)N1CCn2c(C1C)ccc2C
• InChI: InChI=1S/C16H25N3O/c1-12-4-6-15-13(2)19(11-10-18(12)15)14-5-7-16(20)17(3)9-8-14/h4,6,13-14H,5,7-11H2,1-3H3
• InChIKey: SARYVHKEICMNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1,6-dimethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-1-methylazepan-2-one
• IUPAC传统名: 5-{1,6-dimethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-1-methylazepan-2-one
• 别名: 5-(1,6-dimethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-1-methyl-2-azepanone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.7209288
• LogD (pH = 7.4): 0.025779603
• Log P: 1.1750839
• 摩尔折射率: 81.4544 cm^3
• 极化性: 31.248383 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.48
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 1