2-{2-[1-(methoxymethyl)cyclobutanecarbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine

• ChemBase编号: 457702
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)C2(COC)CCC2)C(c2n(ccc2)CC1)c1ncccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCn2c(C1c1ccccn1)ccc2
• InChI: InChI=1S/C19H23N3O2/c1-24-14-19(8-5-9-19)18(23)22-13-12-21-11-4-7-16(21)17(22)15-6-2-3-10-20-15/h2-4,6-7,10-11,17H,5,8-9,12-14H2,1H3
• InChIKey: IPFNDHXZXJCPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(methoxymethyl)cyclobutanecarbonyl]-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• IUPAC传统名: 2-{2-[1-(methoxymethyl)cyclobutanecarbonyl]-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl}pyridine
• 别名: 2-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1-pyridin-2-yl-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): 2.1310544
• LogD (pH = 7.4): 2.1364672
• Log P: 2.1365366
• 摩尔折射率: 91.1418 cm^3
• 极化性: 35.58108 Å^3
• 极化表面积: 47.36 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: 1.26
• LOG S: -1.35
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4