2-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 489036
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: S(=O)(=O)(N1C(c2n(CC1)ccc2)CC)N1Cc2c(CC1)cccc2
• Canonical SMILES: CCC1c2cccn2CCN1S(=O)(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H23N3O2S/c1-2-17-18-8-5-10-19(18)12-13-21(17)24(22,23)20-11-9-15-6-3-4-7-16(15)14-20/h3-8,10,17H,2,9,11-14H2,1H3
• InChIKey: XEIDSLNEHOFSHB-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]pyrazin-2-yl}sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylsulfonyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.383369
• LogD (pH = 7.4): 2.383369
• Log P: 2.383369
• 摩尔折射率: 95.47 cm^3
• 极化性: 37.65398 Å^3
• 极化表面积: 45.55 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: 2.81
• LOG S: -4.12
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 1