(3S)-N-tert-butyl-2-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 633482
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(n2c(nc1C)cccc2)CN1[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1Cc1c(C)nc2n1cccc2)NC(C)(C)C
• InChI: InChI=1S/C23H28N4O/c1-16-20(27-12-8-7-11-21(27)24-16)15-26-14-18-10-6-5-9-17(18)13-19(26)22(28)25-23(2,3)4/h5-12,19H,13-15H2,1-4H3,(H,25,28)/t19-/m0/s1
• InChIKey: KBSMQBAKSXAHBB-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.364573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1569107
• LogD (pH = 7.4): 2.5625825
• Log P: 2.677312
• 摩尔折射率: 113.2247 cm^3
• 极化性: 43.229595 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.47
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4