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

• ChemBase编号: 330312
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: N1([C@H]2[C@@H](CN(Cc3cscc3)CC2)CCC1)C(=O)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCC[C@H]2[C@H]1CCN(C2)Cc1cscc1
• InChI: InChI=1S/C22H28N2O2S/c1-17-4-6-20(7-5-17)26-15-22(25)24-10-2-3-19-14-23(11-8-21(19)24)13-18-9-12-27-16-18/h4-7,9,12,16,19,21H,2-3,8,10-11,13-15H2,1H3/t19-,21-/m1/s1
• InChIKey: VKTYDTUJYOOUIF-TZIWHRDSSA-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-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-6-(thiophen-3-ylmethyl)-octahydro-1,6-naphthyridin-1-yl]-2-(4-methylphenoxy)ethanone
• 别名: (4aR*,8aR*)-1-[(4-methylphenoxy)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): 0.37029538
• LogD (pH = 7.4): 2.0602674
• Log P: 3.4294693
• 摩尔折射率: 109.7179 cm^3
• 极化性: 42.543137 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: 4.11
• LOG S: -3.43
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5