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

• ChemBase编号: 526021
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c([nH]c2c1cc(NC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)cc2)C(C)C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Nc1ccc2c(c1)nc([nH]2)C(C)C
• InChI: InChI=1S/C20H28N4O2/c1-13(2)18-22-16-7-6-15(11-17(16)23-18)21-19(25)24-10-9-20(26)8-4-3-5-14(20)12-24/h6-7,11,13-14,26H,3-5,8-10,12H2,1-2H3,(H,21,25)(H,22,23)/t14-,20-/m0/s1
• InChIKey: TUVQTCJBPOMWCO-XOBRGWDASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-4a-hydroxy-N-[2-(propan-2-yl)-1H-1,3-benzodiazol-5-yl]-decahydroisoquinoline-2-carboxamide
• IUPAC传统名: (4aS,8aS)-4a-hydroxy-N-(2-isopropyl-1H-1,3-benzodiazol-5-yl)-octahydroisoquinoline-2-carboxamide
• 别名: (4aS*,8aS*)-4a-hydroxy-N-(2-isopropyl-1H-benzimidazol-5-yl)octahydroisoquinoline-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.310533
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9742646
• LogD (pH = 7.4): 2.5418396
• Log P: 2.5589328
• 摩尔折射率: 102.0454 cm^3
• 极化性: 39.995575 Å^3
• 极化表面积: 81.25 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: 3
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.7
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2