(4aR,8aS)-1-(3-chloro-4-fluorobenzoyl)-6-(2-phenylethyl)-decahydro-1,6-naphthyridine

• ChemBase编号: 844874
• 分子式: C23H26ClFN2O
• 平均质量: 400.9167432
• 单一同位素质量: 400.17176936
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)[C@@H]2[C@@H](CN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)CCc1ccccc1)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C23H26ClFN2O/c24-20-15-18(8-9-21(20)25)23(28)27-12-4-7-19-16-26(14-11-22(19)27)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-9,15,19,22H,4,7,10-14,16H2/t19-,22+/m1/s1
• InChIKey: ZUGMCMYGRXNLHH-KNQAVFIVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(3-chloro-4-fluorobenzoyl)-6-(2-phenylethyl)-decahydro-1,6-naphthyridine
• IUPAC传统名: (4aR,8aS)-1-(3-chloro-4-fluorobenzoyl)-6-(2-phenylethyl)-octahydro-1,6-naphthyridine
• 别名: (4aR*,8aS*)-1-(3-chloro-4-fluorobenzoyl)-6-(2-phenylethyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1671001
• LogD (pH = 7.4): 2.5638096
• Log P: 4.5082846
• 摩尔折射率: 112.0555 cm^3
• 极化性: 42.709087 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: 4.65
• LOG S: -4.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4