(4aS,8aR)-6-(3-chlorobenzoyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 329703
• 分子式: C19H25ClN2O2
• 平均质量: 348.867
• 单一同位素质量: 348.16045573
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc(Cl)ccc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cccc(c1)Cl)C
• InChI: InChI=1S/C19H25ClN2O2/c1-13(2)11-22-17-8-9-21(12-15(17)6-7-18(22)23)19(24)14-4-3-5-16(20)10-14/h3-5,10,13,15,17H,6-9,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: BQNMZOLWTRMWRI-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(3-chlorobenzoyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(3-chlorobenzoyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-chlorobenzoyl)-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6448505
• LogD (pH = 7.4): 2.6448514
• Log P: 2.6448514
• 摩尔折射率: 95.8412 cm^3
• 极化性: 36.887764 Å^3
• 极化表面积: 40.62 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: 2.74
• LOG S: -4.08
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3