1-[(4aR,8aS)-1-(2-fluorobenzoyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 757566
• 分子式: C24H27FN2O3
• 平均质量: 410.4811832
• 单一同位素质量: 410.20057095
• SMILES: C(=O)(N1[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccccc1F)CCOc1ccccc1
• InChI: InChI=1S/C24H27FN2O3/c25-21-11-5-4-10-20(21)24(29)27-14-6-7-18-17-26(15-12-22(18)27)23(28)13-16-30-19-8-2-1-3-9-19/h1-5,8-11,18,22H,6-7,12-17H2/t18-,22+/m1/s1
• InChIKey: QOXSKCDOCRRJLZ-GCJKJVERSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(2-fluorobenzoyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(2-fluorobenzoyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-1-(2-fluorobenzoyl)-6-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.871916
• LogD (pH = 7.4): 2.8719163
• Log P: 2.8719163
• 摩尔折射率: 112.8158 cm^3
• 极化性: 43.111256 Å^3
• 极化表面积: 49.85 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: 3.18
• LOG S: -4.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5