2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 730287
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3[nH]cc(c3)C)CCc2cc1)NCC1OCCC1
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C20H25N3O4S/c1-14-9-19(21-11-14)20(24)23-7-6-15-4-5-18(10-16(15)13-23)28(25,26)22-12-17-3-2-8-27-17/h4-5,9-11,17,21-22H,2-3,6-8,12-13H2,1H3
• InChIKey: MCHXZFPVLACZJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(4-methyl-1H-pyrrole-2-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.107227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7971928
• LogD (pH = 7.4): 1.7964481
• Log P: 1.7972023
• 摩尔折射率: 107.8388 cm^3
• 极化性: 41.50354 Å^3
• 极化表面积: 91.5 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: 2
• Log P: -0.29
• LOG S: -3.2
• 极化表面积: 91.5 Å^2
• 可自由旋转的化学键: 4