1-[(4aR,8aS)-1-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one

• ChemBase编号: 711785
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)COc3ccccc3)CC2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2Cc1cccs1)COc1ccccc1
• InChI: InChI=1S/C21H26N2O2S/c24-21(16-25-18-7-2-1-3-8-18)23-12-10-20-17(14-23)6-4-11-22(20)15-19-9-5-13-26-19/h1-3,5,7-9,13,17,20H,4,6,10-12,14-16H2/t17-,20+/m1/s1
• InChIKey: FFCDMLKLMBBEGY-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(thiophen-2-ylmethyl)-octahydro-1,6-naphthyridin-6-yl]-2-phenoxyethanone
• 别名: (4aR*,8aS*)-6-(phenoxyacetyl)-1-(2-thienylmethyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• Acid pKa: 16.583092
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26903886
• LogD (pH = 7.4): 1.1737442
• Log P: 3.0484874
• 摩尔折射率: 104.4608 cm^3
• 极化性: 40.78207 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: 3.61
• LOG S: -2.57
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5