(3S)-2-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 440657
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1([C@H](C(=O)NC(C)(C)C)Cc2c(C1)cccc2)C(=O)CCc1nc([nH]n1)N
• Canonical SMILES: O=C([C@@H]1Cc2ccccc2CN1C(=O)CCc1n[nH]c(n1)N)NC(C)(C)C
• InChI: InChI=1S/C19H26N6O2/c1-19(2,3)22-17(27)14-10-12-6-4-5-7-13(12)11-25(14)16(26)9-8-15-21-18(20)24-23-15/h4-7,14H,8-11H2,1-3H3,(H,22,27)(H3,20,21,23,24)/t14-/m0/s1
• InChIKey: WCOVZYYUPYHWIG-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-2-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-N-tert-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: (3S)-2-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-N-tert-butyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: (3S)-2-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-N-(tert-butyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3146204
• LogD (pH = 7.4): 1.3106471
• Log P: 1.3466845
• 摩尔折射率: 104.5031 cm^3
• 极化性: 38.944553 Å^3
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.63
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 5