2-(1-methyl-1H-pyrrole-2-carbonyl)-8-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 619238
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: S(=O)(=O)(c1c2CN(C(=O)c3n(ccc3)C)CCc2ccc1)N1CCCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCc2c(C1)c(ccc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H23N3O3S/c1-20-10-5-7-17(20)19(23)21-13-9-15-6-4-8-18(16(15)14-21)26(24,25)22-11-2-3-12-22/h4-8,10H,2-3,9,11-14H2,1H3
• InChIKey: PGLSBOSQNSDFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrole-2-carbonyl)-8-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(1-methylpyrrole-2-carbonyl)-8-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-8-(pyrrolidin-1-ylsulfonyl)-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): 1.7183415
• LogD (pH = 7.4): 1.7183416
• Log P: 1.7183416
• 摩尔折射率: 101.8773 cm^3
• 极化性: 38.947628 Å^3
• 极化表面积: 62.62 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: 3
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.37
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2