(4aS,8aS)-N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4a-hydroxy-decahydroisoquinoline-2-carboxamide

• ChemBase编号: 621062
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnc([nH]1)CC)c1cc(NC(=O)N2C[C@H]3[C@](CC2)(O)CCCC3)ccc1
• Canonical SMILES: CCc1nnc([nH]1)c1cccc(c1)NC(=O)N1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C20H27N5O2/c1-2-17-22-18(24-23-17)14-6-5-8-16(12-14)21-19(26)25-11-10-20(27)9-4-3-7-15(20)13-25/h5-6,8,12,15,27H,2-4,7,9-11,13H2,1H3,(H,21,26)(H,22,23,24)/t15-,20-/m0/s1
• InChIKey: MKZISWFIJPXFOA-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4a-hydroxy-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aS)-N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4a-hydroxy-octahydroisoquinoline-2-carboxamide
• 别名: (4aS*,8aS*)-N-[3-(5-ethyl-4H-1,2,4-triazol-3-yl)phenyl]-4a-hydroxyoctahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.397754
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6744264
• LogD (pH = 7.4): 1.6751387
• Log P: 1.6755369
• 摩尔折射率: 116.833 cm^3
• 极化性: 40.047672 Å^3
• 极化表面积: 94.14 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: 1.27
• LOG S: -2.98
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 3