(4aS,8aR)-6-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 789731
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CC(C)C)CC2)c(C2CC2)ocn1
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ncoc1C1CC1)C
• InChI: InChI=1S/C19H27N3O3/c1-12(2)9-22-15-7-8-21(10-14(15)5-6-16(22)23)19(24)17-18(13-3-4-13)25-11-20-17/h11-15H,3-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: ZXFAHRJSXRIPHA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-1-isobutyloctahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99187833
• LogD (pH = 7.4): 0.99187905
• Log P: 0.99187905
• 摩尔折射率: 93.7169 cm^3
• 极化性: 35.763756 Å^3
• 极化表面积: 66.65 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: 4
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.48
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4