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

• ChemBase编号: 584474
• 分子式: C22H31FN2O
• 平均质量: 358.4927432
• 单一同位素质量: 358.24204184
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(F)cccc3)CC2)CCC1=O)CC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC1CCCCC1)CCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C22H31FN2O/c23-20-9-5-4-8-18(20)15-24-13-12-21-19(16-24)10-11-22(26)25(21)14-17-6-2-1-3-7-17/h4-5,8-9,17,19,21H,1-3,6-7,10-16H2/t19-,21+/m1/s1
• InChIKey: VLQFLWOHJYQGTM-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(cyclohexylmethyl)-6-[(2-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(cyclohexylmethyl)-6-[(2-fluorophenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(cyclohexylmethyl)-6-(2-fluorobenzyl)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): 1.0498837
• LogD (pH = 7.4): 2.8239884
• Log P: 3.696893
• 摩尔折射率: 102.9245 cm^3
• 极化性: 39.987213 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: 4.38
• LOG S: -2.33
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4