N-(2-methoxyethyl)-2-{spiro[2.3]hexane-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 421178
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: C1(C2(C1)CCC2)C(=O)N1Cc2c(cc(S(=O)(=O)NCCOC)cc2)CC1
• Canonical SMILES: COCCNS(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)C1CC21CCC2
• InChI: InChI=1S/C19H26N2O4S/c1-25-10-8-20-26(23,24)16-4-3-15-13-21(9-5-14(15)11-16)18(22)17-12-19(17)6-2-7-19/h3-4,11,17,20H,2,5-10,12-13H2,1H3
• InChIKey: MBMJCIPWBIZFOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-{spiro[2.3]hexane-1-carbonyl}-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(2-methoxyethyl)-2-{spiro[2.3]hexane-1-carbonyl}-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-(2-methoxyethyl)-2-(spiro[2.3]hex-1-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.122147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3118522
• LogD (pH = 7.4): 1.3111331
• Log P: 1.311862
• 摩尔折射率: 99.5013 cm^3
• 极化性: 39.28231 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.4
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5