2-(ethanesulfonyl)-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 459136
• 分子式: C18H23N3O4S2
• 平均质量: 409.52292
• 单一同位素质量: 409.11299823
• SMILES: S(=O)(=O)(N1Cc2cc(S(=O)(=O)NCCc3ncccc3)ccc2CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCc1ccccn1
• InChI: InChI=1S/C18H23N3O4S2/c1-2-26(22,23)21-12-9-15-6-7-18(13-16(15)14-21)27(24,25)20-11-8-17-5-3-4-10-19-17/h3-7,10,13,20H,2,8-9,11-12,14H2,1H3
• InChIKey: QUYIUVUBIDNFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethanesulfonyl)-N-[2-(pyridin-2-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: 2-(ethanesulfonyl)-N-[2-(pyridin-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: 2-(ethylsulfonyl)-N-(2-pyridin-2-ylethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.113056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79653174
• LogD (pH = 7.4): 0.8391258
• Log P: 0.84045357
• 摩尔折射率: 104.3424 cm^3
• 极化性: 41.802235 Å^3
• 极化表面积: 96.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.34
• 极化表面积: 96.44 Å^2
• 可自由旋转的化学键: 5