(3S)-N-tert-butyl-2-(morpholine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 382283
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)N2CCOCC2)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)N1CCOCC1)NC(C)(C)C
• InChI: InChI=1S/C19H27N3O3/c1-19(2,3)20-17(23)16-12-14-6-4-5-7-15(14)13-22(16)18(24)21-8-10-25-11-9-21/h4-7,16H,8-13H2,1-3H3,(H,20,23)/t16-/m0/s1
• InChIKey: VAHYZUXVFWVZKE-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2373643
• LogD (pH = 7.4): 1.2373643
• Log P: 1.2373643
• 摩尔折射率: 96.0805 cm^3
• 极化性: 37.061863 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2