N-(cyclopropylmethyl)-2-(2-hydroxypropanoyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

• ChemBase编号: 678187
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S(=O)(=O)(N(CC1CC1)CCC)c1cc2c(CN(C(=O)C(O)C)CC2)cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)C(O)C)CC1CC1
• InChI: InChI=1S/C19H28N2O4S/c1-3-9-21(12-15-4-5-15)26(24,25)18-7-6-17-13-20(19(23)14(2)22)10-8-16(17)11-18/h6-7,11,14-15,22H,3-5,8-10,12-13H2,1-2H3
• InChIKey: WUTGUBSFECMTGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-(2-hydroxypropanoyl)-N-propyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-(2-hydroxypropanoyl)-N-propyl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• 别名: N-(cyclopropylmethyl)-2-lactoyl-N-propyl-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 13.473533
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6462321
• LogD (pH = 7.4): 1.6462318
• Log P: 1.6462321
• 摩尔折射率: 101.5435 cm^3
• 极化性: 39.930817 Å^3
• 极化表面积: 77.92 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: 2.31
• LOG S: -3.95
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6