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

• ChemBase编号: 791362
• 分子式: C20H21N3O3S2
• 平均质量: 415.52904
• 单一同位素质量: 415.10243355
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3[nH]cc(c3)C)CC2)cc1)NCc1sccc1
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCc1cccs1
• InChI: InChI=1S/C20H21N3O3S2/c1-14-9-19(21-11-14)20(24)23-7-6-15-10-18(5-4-16(15)13-23)28(25,26)22-12-17-3-2-8-27-17/h2-5,8-11,21-22H,6-7,12-13H2,1H3
• InChIKey: NSFGTRGKJNMYLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.11226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0159583
• LogD (pH = 7.4): 3.0152223
• Log P: 3.0159678
• 摩尔折射率: 111.0866 cm^3
• 极化性: 42.413258 Å^3
• 极化表面积: 82.27 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: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -3.21
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4