2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine

• ChemBase编号: 332668
• 分子式: C21H21N3OS
• 平均质量: 363.47594
• 单一同位素质量: 363.14053331
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)C(c2n(ccc2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1c1ccccn1)ccc2)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C21H21N3OS/c25-21(19-14-15-6-1-2-9-18(15)26-19)24-13-12-23-11-5-8-17(23)20(24)16-7-3-4-10-22-16/h3-5,7-8,10-11,14,20H,1-2,6,9,12-13H2
• InChIKey: RARJGNRBXHIDQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• IUPAC传统名: 2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1H,3H,4H-pyrrolo[1,2-a]pyrazin-1-yl]pyridine
• 别名: 1-(2-pyridinyl)-2-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-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): 4.3400736
• LogD (pH = 7.4): 4.3454823
• Log P: 4.3455515
• 摩尔折射率: 103.0954 cm^3
• 极化性: 39.08621 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.97
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2