2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-methoxy-1-methyl-1H-indole

• ChemBase编号: 361783
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)n(c2c(c1)cc(cc2)OC)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C20H23N3O2/c1-4-16-18-6-5-9-22(18)10-11-23(16)20(24)19-13-14-12-15(25-3)7-8-17(14)21(19)2/h5-9,12-13,16H,4,10-11H2,1-3H3
• InChIKey: YTXRYXLAGKGQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-methoxy-1-methyl-1H-indole
• IUPAC传统名: 2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-methoxy-1-methylindole
• 别名: 1-ethyl-2-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.071613
• LogD (pH = 7.4): 3.071613
• Log P: 3.071613
• 摩尔折射率: 98.3731 cm^3
• 极化性: 38.431522 Å^3
• 极化表面积: 39.4 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: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.14
• 极化表面积: 39.4 Å^2
• 可自由旋转的化学键: 3