(4aS,8aR)-6-(dimethyl-1,3-oxazole-4-carbonyl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 665975
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3ccccc3)CC2)nc(oc1C)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C22H27N3O3/c1-15-21(23-16(2)28-15)22(27)24-12-11-19-18(14-24)8-9-20(26)25(19)13-10-17-6-4-3-5-7-17/h3-7,18-19H,8-14H2,1-2H3/t18-,19+/m0/s1
• InChIKey: GZNHPGLAIODXCB-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(dimethyl-1,3-oxazole-4-carbonyl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(dimethyl-1,3-oxazole-4-carbonyl)-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-1-(2-phenylethyl)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): 1.4600053
• LogD (pH = 7.4): 1.4600056
• Log P: 1.4600056
• 摩尔折射率: 106.5876 cm^3
• 极化性: 40.455883 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: 0.77
• LOG S: -2.64
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4