2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

• ChemBase编号: 199581
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)CC(=O)NCc1occc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccco1
• InChI: InChI=1S/C23H30N2O4/c1-28-18-9-7-17(8-10-18)22-20-6-2-3-11-23(20,27)12-13-25(22)16-21(26)24-15-19-5-4-14-29-19/h4-5,7-10,14,20,22,27H,2-3,6,11-13,15-16H2,1H3,(H,24,26)/t20-,22-,23-/m0/s1
• InChIKey: VHXFHGSCIYIYMT-PMVMPFDFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide

登记号

• PubChem SID: 164255491
• PubChem CID: 16399430

理论计算性质

• Acid pKa: 13.195769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30441976
• LogD (pH = 7.4): 1.8350614
• Log P: 2.0774999
• 摩尔折射率: 110.6428 cm^3
• 极化性: 43.297607 Å^3
• 极化表面积: 74.94 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