2-(5-methylpyridine-3-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 702204
• 分子式: C21H25N3O4S
• 平均质量: 415.5059
• 单一同位素质量: 415.1565773
• SMILES: S(=O)(=O)(c1cc2c(CN(C(=O)c3cc(cnc3)C)CC2)cc1)NCC1OCCC1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCc2c(C1)ccc(c2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C21H25N3O4S/c1-15-9-18(12-22-11-15)21(25)24-7-6-16-10-20(5-4-17(16)14-24)29(26,27)23-13-19-3-2-8-28-19/h4-5,9-12,19,23H,2-3,6-8,13-14H2,1H3
• InChIKey: YMVDMBYDEQHFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methylpyridine-3-carbonyl)-N-(oxolan-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: 2-(5-methylpyridine-3-carbonyl)-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: 2-[(5-methylpyridin-3-yl)carbonyl]-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.121228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5648215
• LogD (pH = 7.4): 1.5787239
• Log P: 1.5796447
• 摩尔折射率: 111.0456 cm^3
• 极化性: 42.88953 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.55
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 4