N-{3-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinoline-2-carbonyl]phenyl}acetamide

• ChemBase编号: 199694
• 分子式: C28H37N3O3
• 平均质量: 463.61168
• 单一同位素质量: 463.28349206
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1cccc(c1)NC(=O)C)CC
• InChI: InChI=1S/C28H37N3O3/c1-4-30(5-2)24-14-12-21(13-15-24)26-25-11-6-7-16-28(25,34)17-18-31(26)27(33)22-9-8-10-23(19-22)29-20(3)32/h8-10,12-15,19,25-26,34H,4-7,11,16-18H2,1-3H3,(H,29,32)/t25-,26-,28-/m0/s1
• InChIKey: JHXYFAOMDJSEPQ-NSVAZKTRSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinoline-2-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{3-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-octahydroisoquinoline-2-carbonyl]phenyl}acetamide

登记号

• PubChem SID: 164255604
• PubChem CID: 16399457

理论计算性质

• Acid pKa: 13.858896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2992423
• LogD (pH = 7.4): 3.6880698
• Log P: 3.6961734
• 摩尔折射率: 138.1031 cm^3
• 极化性: 51.87036 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds