(3S)-2-(1H-1,2,3-benzotriazole-5-carbonyl)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 548611
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)c1ccc2c(c1)nn[nH]2)NC(C)(C)C
• InChI: InChI=1S/C21H23N5O2/c1-21(2,3)22-19(27)18-11-13-6-4-5-7-15(13)12-26(18)20(28)14-8-9-16-17(10-14)24-25-23-16/h4-10,18H,11-12H2,1-3H3,(H,22,27)(H,23,24,25)/t18-/m0/s1
• InChIKey: SBFRVLFQRQOMTE-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-2-(1H-1,2,3-benzotriazole-5-carbonyl)-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-2-(1H-1,2,3-benzotriazole-5-carbonyl)-N-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-2-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-N-(tert-butyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.199068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5234215
• LogD (pH = 7.4): 2.4619324
• Log P: 2.5242689
• 摩尔折射率: 107.2065 cm^3
• 极化性: 41.403698 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.37
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3