2-(2-cyclopentylacetyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

• ChemBase编号: 548675
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(c1c2CN(C(=O)CC3CCCC3)CCc2ccc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cccc2c1CN(CC2)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H28N2O4S/c1-25-12-10-20-26(23,24)18-8-4-7-16-9-11-21(14-17(16)18)19(22)13-15-5-2-3-6-15/h4,7-8,15,20H,2-3,5-6,9-14H2,1H3
• InChIKey: WBCBDNMLGLZAJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-cyclopentylacetyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide
• IUPAC传统名: 2-(2-cyclopentylacetyl)-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-8-sulfonamide
• 别名: 2-(cyclopentylacetyl)-N-(2-methoxyethyl)-1,2,3,4-tetrahydroisoquinoline-8-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.954735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8216779
• LogD (pH = 7.4): 1.8206208
• Log P: 1.8216918
• 摩尔折射率: 101.4559 cm^3
• 极化性: 40.00221 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.03
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6