(3S)-N-tert-butyl-2-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 345630
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)Cc1ncc[nH]1
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1Cc1[nH]ccn1)NC(C)(C)C
• InChI: InChI=1S/C18H24N4O/c1-18(2,3)21-17(23)15-10-13-6-4-5-7-14(13)11-22(15)12-16-19-8-9-20-16/h4-9,15H,10-12H2,1-3H3,(H,19,20)(H,21,23)/t15-/m0/s1
• InChIKey: QKLRPAVREDUNQU-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-(1H-imidazol-2-ylmethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.616722
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0902137
• LogD (pH = 7.4): 1.7654055
• Log P: 1.7943333
• 摩尔折射率: 91.1591 cm^3
• 极化性: 35.311222 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.85
• LOG S: -3.06
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4