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

• ChemBase编号: 823495
• 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)CCO)CC2)cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CCN(C2)C(=O)CCO)CC1CC1
• InChI: InChI=1S/C19H28N2O4S/c1-2-9-21(13-15-3-4-15)26(24,25)18-6-5-17-14-20(19(23)8-11-22)10-7-16(17)12-18/h5-6,12,15,22H,2-4,7-11,13-14H2,1H3
• InChIKey: GRKGNXZHBAQBJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3144807
• LogD (pH = 7.4): 1.3144807
• Log P: 1.3144807
• 摩尔折射率: 101.749 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.75
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7