2-[(4aR,8aS)-6-(4-fluorobenzoyl)-decahydro-1,6-naphthyridine-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 318513
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: C(=O)(N1[C@@H]2[C@@H](CN(C(=O)c3ccc(cc3)F)CC2)CCC1)c1c(N(C)C)cccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C24H28FN3O2/c1-26(2)22-8-4-3-7-20(22)24(30)28-14-5-6-18-16-27(15-13-21(18)28)23(29)17-9-11-19(25)12-10-17/h3-4,7-12,18,21H,5-6,13-16H2,1-2H3/t18-,21+/m1/s1
• InChIKey: WFRXCLLVYBOVLJ-NQIIRXRSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,8aS)-6-(4-fluorobenzoyl)-decahydro-1,6-naphthyridine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 2-[(4aR,8aS)-6-(4-fluorobenzoyl)-octahydro-1,6-naphthyridine-1-carbonyl]-N,N-dimethylaniline
• 别名: (2-{[(4aR*,8aS*)-6-(4-fluorobenzoyl)octahydro-1,6-naphthyridin-1(2H)-yl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0798855
• LogD (pH = 7.4): 3.080214
• Log P: 3.0802183
• 摩尔折射率: 117.2534 cm^3
• 极化性: 43.3486 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -5.18
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2