2-(1-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 582469
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3n(ccc3)C)CC2)cc1)NCC1OCCC1
• Canonical SMILES: Cn1cccc1C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C20H25N3O4S/c1-22-9-2-5-19(22)20(24)23-10-8-15-12-18(7-6-16(15)14-23)28(25,26)21-13-17-4-3-11-27-17/h2,5-7,9,12,17,21H,3-4,8,10-11,13-14H2,1H3
• InChIKey: DZABTRUNRSPABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(1-methylpyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.121227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5074478
• LogD (pH = 7.4): 1.5067267
• Log P: 1.507457
• 摩尔折射率: 107.6943 cm^3
• 极化性: 41.50051 Å^3
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.2
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4