(3S)-N-tert-butyl-2-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 637056
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)c2cc(=O)[nH]c(=O)[nH]2)[C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC(C)(C)C
• InChI: InChI=1S/C19H22N4O4/c1-19(2,3)22-16(25)14-8-11-6-4-5-7-12(11)10-23(14)17(26)13-9-15(24)21-18(27)20-13/h4-7,9,14H,8,10H2,1-3H3,(H,22,25)(H2,20,21,24,27)/t14-/m0/s1
• InChIKey: RRRQRCLYEMOIKH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-tert-butyl-2-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-N-tert-butyl-2-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-N-(tert-butyl)-2-[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.811447
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.33752963
• LogD (pH = 7.4): 0.32140955
• Log P: 0.33773935
• 摩尔折射率: 99.1668 cm^3
• 极化性: 37.457153 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: 0.28
• LOG S: -3.45
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 3