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

• ChemBase编号: 344640
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)c2cc(ncc2)N)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: Nc1nccc(c1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H24N4O2/c1-20(2,3)23-18(25)16-10-13-6-4-5-7-15(13)12-24(16)19(26)14-8-9-22-17(21)11-14/h4-9,11,16H,10,12H2,1-3H3,(H2,21,22)(H,23,25)/t16-/m0/s1
• InChIKey: YNCUQFCYOSPBSM-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.975243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6305243
• LogD (pH = 7.4): 1.7424445
• Log P: 1.7440917
• 摩尔折射率: 102.0634 cm^3
• 极化性: 38.205654 Å^3
• 极化表面积: 88.32 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: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.66
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3