1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(4-chlorophenoxy)ethan-1-one

• ChemBase编号: 385837
• 分子式: C21H25ClN2O2S
• 平均质量: 404.9534
• 单一同位素质量: 404.13252673
• SMILES: N1([C@H]2[C@@H](CN(Cc3cscc3)CC2)CCC1)C(=O)COc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OCC(=O)N1CCC[C@H]2[C@H]1CCN(C2)Cc1cscc1
• InChI: InChI=1S/C21H25ClN2O2S/c22-18-3-5-19(6-4-18)26-14-21(25)24-9-1-2-17-13-23(10-7-20(17)24)12-16-8-11-27-15-16/h3-6,8,11,15,17,20H,1-2,7,9-10,12-14H2/t17-,20-/m1/s1
• InChIKey: PHLVEHJXMVZKLV-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-decahydro-1,6-naphthyridin-1-yl]-2-(4-chlorophenoxy)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-2-(4-chlorophenoxy)ethanone
• 别名: (4aR*,8aR*)-1-[(4-chlorophenoxy)acetyl]-6-(3-thienylmethyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 16.552094
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46091866
• LogD (pH = 7.4): 2.1508908
• Log P: 3.5200925
• 摩尔折射率: 109.4815 cm^3
• 极化性: 42.649246 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.47
• LOG S: -3.6
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5