2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase编号: 581958
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C(c2n(ccc2)CC1)C
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C18H21N3O2/c1-12-16-7-4-8-20(16)9-10-21(12)18(22)14-11-13-5-3-6-15(13)19-17(14)23-2/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3
• InChIKey: YDQQPHYDXVOJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC传统名: 2-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine
• 别名: 2-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-1-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.21

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5645106
• LogD (pH = 7.4): 2.5650315
• Log P: 2.565038
• 摩尔折射率: 88.6024 cm^3
• 极化性: 33.367584 Å^3
• 极化表面积: 47.36 Å^2