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

• ChemBase编号: 521008
• 分子式: C20H23FN2OS
• 平均质量: 358.4728232
• 单一同位素质量: 358.15151259
• SMILES: N1([C@@H]2[C@@H](CN(Cc3sccc3)CC2)CCC1=O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cccs1
• InChI: InChI=1S/C20H23FN2OS/c21-17-6-3-15(4-7-17)12-23-19-9-10-22(14-18-2-1-11-25-18)13-16(19)5-8-20(23)24/h1-4,6-7,11,16,19H,5,8-10,12-14H2/t16-,19+/m1/s1
• InChIKey: BSAUGBQQBSDVJW-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(thiophen-2-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(4-fluorobenzyl)-6-(2-thienylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.0155184
• LogD (pH = 7.4): 1.6056235
• Log P: 3.2199643
• 摩尔折射率: 98.682 cm^3
• 极化性: 37.921223 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.28
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4