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

• ChemBase编号: 827486
• 分子式: C22H29N3O3S
• 平均质量: 415.54896
• 单一同位素质量: 415.1929628
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)CCC(C)C)CCc2cc1)NCCc1ncccc1
• Canonical SMILES: CC(CCC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCCc1ccccn1)C
• InChI: InChI=1S/C22H29N3O3S/c1-17(2)6-9-22(26)25-14-11-18-7-8-21(15-19(18)16-25)29(27,28)24-13-10-20-5-3-4-12-23-20/h3-5,7-8,12,15,17,24H,6,9-11,13-14,16H2,1-2H3
• InChIKey: QZYNXWRAAGJHID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.11419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6691878
• LogD (pH = 7.4): 2.7117841
• Log P: 2.71311
• 摩尔折射率: 114.2465 cm^3
• 极化性: 45.025845 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.5
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7