N-(cyclopropylmethyl)-2-[(2S)-2-hydroxypropanoyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase编号: 762917
• 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)c1cc2CN(C(=O)[C@@H](O)C)CCc2cc1
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CN(CC2)C(=O)[C@@H](O)C)CC1CC1
• InChI: InChI=1S/C19H28N2O4S/c1-3-9-21(12-15-4-5-15)26(24,25)18-7-6-16-8-10-20(13-17(16)11-18)19(23)14(2)22/h6-7,11,14-15,22H,3-5,8-10,12-13H2,1-2H3/t14-/m0/s1
• InChIKey: CINRXSQHWUVEMT-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-2-[(2S)-2-hydroxypropanoyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC传统名: N-(cyclopropylmethyl)-2-[(2S)-2-hydroxypropanoyl]-N-propyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• 别名: N-(cyclopropylmethyl)-2-[(2S)-2-hydroxypropanoyl]-N-propyl-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

理论计算性质

JChem

• Acid pKa: 13.473532
• 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: 39.930836 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