1-[(4aR,8aS)-6-(pyridine-2-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-(2-chloro-4-fluorophenyl)ethan-1-one

• ChemBase编号: 335837
• 分子式: C22H23ClFN3O2
• 平均质量: 415.8883232
• 单一同位素质量: 415.14628289
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)[C@@H]2[C@@H](CN(C(=O)c3ncccc3)CC2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C22H23ClFN3O2/c23-18-13-17(24)7-6-15(18)12-21(28)27-10-3-4-16-14-26(11-8-20(16)27)22(29)19-5-1-2-9-25-19/h1-2,5-7,9,13,16,20H,3-4,8,10-12,14H2/t16-,20+/m1/s1
• InChIKey: VBCRQBLQNPWHBR-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(pyridine-2-carbonyl)-decahydro-1,6-naphthyridin-1-yl]-2-(2-chloro-4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(pyridine-2-carbonyl)-octahydro-1,6-naphthyridin-1-yl]-2-(2-chloro-4-fluorophenyl)ethanone
• 别名: (4aR*,8aS*)-1-[(2-chloro-4-fluorophenyl)acetyl]-6-(2-pyridinylcarbonyl)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): 2.7245464
• LogD (pH = 7.4): 2.7245622
• Log P: 2.7245624
• 摩尔折射率: 109.1521 cm^3
• 极化性: 41.6134 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -4.78
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3