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

• ChemBase编号: 734340
• 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)CCCC)CC2)c(C2CC2)ocn1
• Canonical SMILES: CCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C19H27N3O3/c1-2-3-9-22-15-8-10-21(11-14(15)6-7-16(22)23)19(24)17-18(13-4-5-13)25-12-20-17/h12-15H,2-11H2,1H3/t14-,15+/m0/s1
• InChIKey: BOUZRPJPQPYSFO-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-butyl-6-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-butyl-6-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-butyl-6-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]octahydro-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): 1.0714744
• LogD (pH = 7.4): 1.0714749
• Log P: 1.0714749
• 摩尔折射率: 93.8463 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.64
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5