4-{2-[(4aR,8aS)-6-(2-fluorobenzoyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-7-methyl-2H-chromen-2-one

• ChemBase编号: 650592
• 分子式: C27H27FN2O4
• 平均质量: 462.5126832
• 单一同位素质量: 462.19548557
• SMILES: C(=O)(N1C[C@@H]2[C@@H](N(C(=O)Cc3c4c(oc(=O)c3)cc(cc4)C)CCC2)CC1)c1c(F)cccc1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C27H27FN2O4/c1-17-8-9-20-19(15-26(32)34-24(20)13-17)14-25(31)30-11-4-5-18-16-29(12-10-23(18)30)27(33)21-6-2-3-7-22(21)28/h2-3,6-9,13,15,18,23H,4-5,10-12,14,16H2,1H3/t18-,23+/m1/s1
• InChIKey: UMSMOYQGCKXBSQ-JPYJTQIMSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4aR,8aS)-6-(2-fluorobenzoyl)-decahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-7-methyl-2H-chromen-2-one
• IUPAC传统名: 4-{2-[(4aR,8aS)-6-(2-fluorobenzoyl)-octahydro-1,6-naphthyridin-1-yl]-2-oxoethyl}-7-methylchromen-2-one
• 别名: 4-{2-[(4aR*,8aS*)-6-(2-fluorobenzoyl)octahydro-1,6-naphthyridin-1(2H)-yl]-2-oxoethyl}-7-methyl-2H-chromen-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0618474
• LogD (pH = 7.4): 3.0618482
• Log P: 3.0618482
• 摩尔折射率: 126.6488 cm^3
• 极化性: 47.74141 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.83
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3