2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-N-phenylacetamide

• ChemBase编号: 438388
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: [C@]12([C@@H](C[C@H](N3CCOCC3)CC2)CCN(C1)CC(=O)Nc1ccccc1)COC
• Canonical SMILES: COC[C@]12CC[C@H](C[C@H]2CCN(C1)CC(=O)Nc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C23H35N3O3/c1-28-18-23-9-7-21(26-11-13-29-14-12-26)15-19(23)8-10-25(17-23)16-22(27)24-20-5-3-2-4-6-20/h2-6,19,21H,7-18H2,1H3,(H,24,27)/t19-,21-,23+/m1/s1
• InChIKey: IWQOINXOROKDSZ-LSWJPFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-decahydroisoquinolin-2-yl]-N-phenylacetamide
• IUPAC传统名: 2-[(4aR,6R,8aS)-8a-(methoxymethyl)-6-(morpholin-4-yl)-octahydroisoquinolin-2-yl]-N-phenylacetamide
• 别名: 2-[(4aR*,6R*,8aS*)-8a-(methoxymethyl)-6-morpholin-4-yloctahydroisoquinolin-2(1H)-yl]-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.5010805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.605728
• LogD (pH = 7.4): 0.74083513
• Log P: 1.874108
• 摩尔折射率: 116.3068 cm^3
• 极化性: 45.083035 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.72
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6