2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-(2,5-dimethylphenyl)acetamide

• ChemBase编号: 210072
• 分子式: C28H38N2O5
• 平均质量: 482.61172
• 单一同位素质量: 482.27807233
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C28H38N2O5/c1-18-9-10-19(2)22(14-18)29-25(31)17-30-13-12-28(32)11-7-6-8-21(28)26(30)20-15-23(33-3)27(35-5)24(16-20)34-4/h9-10,14-16,21,26,32H,6-8,11-13,17H2,1-5H3,(H,29,31)/t21-,26-,28-/m0/s1
• InChIKey: MGXWFQMOWOODPK-PTJQVGQKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-(2,5-dimethylphenyl)acetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-2-yl]-N-(2,5-dimethylphenyl)acetamide

登记号

• PubChem SID: 164265982
• PubChem CID: 16403102

理论计算性质

• Acid pKa: 13.575714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.556885
• LogD (pH = 7.4): 3.88901
• Log P: 4.0218487
• 摩尔折射率: 138.2065 cm^3
• 极化性: 53.147552 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7
• 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