2-methyl-3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 575073
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: N1(C(=O)C2N(Cc3c(C2)cccc3)C)Cc2n(ccc2)CC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCn2c(C1)ccc2
• InChI: InChI=1S/C18H21N3O/c1-19-12-15-6-3-2-5-14(15)11-17(19)18(22)21-10-9-20-8-4-7-16(20)13-21/h2-8,17H,9-13H2,1H3
• InChIKey: IPVZGSXZWBDLDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-{1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 3-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.3662401
• LogD (pH = 7.4): 1.8516748
• Log P: 2.0613897
• 摩尔折射率: 87.5324 cm^3
• 极化性: 33.636448 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: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.93
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 1