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

• ChemBase编号: 713375
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)N2CCCC2)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C)N1CCCC1
• InChI: InChI=1S/C19H27N3O2/c1-19(2,3)20-17(23)16-12-14-8-4-5-9-15(14)13-22(16)18(24)21-10-6-7-11-21/h4-5,8-9,16H,6-7,10-13H2,1-3H3,(H,20,23)/t16-/m0/s1
• InChIKey: SPJMFLWWFJNXTQ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421484
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8616621
• LogD (pH = 7.4): 1.8616621
• Log P: 1.8616621
• 摩尔折射率: 94.547 cm^3
• 极化性: 36.358105 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.56
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2