2-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-N-benzylacetamide

• ChemBase编号: 757212
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)CC(=O)NCc1ccccc1)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)CC(=O)NCc1ccccc1)O
• InChI: InChI=1S/C20H29N3O4/c1-27-15-19(25)23-10-8-20(26)7-9-22(12-17(20)13-23)14-18(24)21-11-16-5-3-2-4-6-16/h2-6,17,26H,7-15H2,1H3,(H,21,24)/t17-,20-/m1/s1
• InChIKey: FXMGQMXWUCRDPC-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-decahydro-2,7-naphthyridin-2-yl]-N-benzylacetamide
• IUPAC传统名: 2-[(4aR,8aR)-4a-hydroxy-7-(2-methoxyacetyl)-hexahydro-1H-2,7-naphthyridin-2-yl]-N-benzylacetamide
• 别名: N-benzyl-2-[(4aR*,8aR*)-4a-hydroxy-7-(methoxyacetyl)octahydro-2,7-naphthyridin-2(1H)-yl]acetamide

理论计算性质

JChem

• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.33687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6755674
• LogD (pH = 7.4): -1.1990713
• Log P: -0.9951341
• 摩尔折射率: 102.3502 cm^3
• 极化性: 39.925034 Å^3

Provided by Chembridge

• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.19