(4aS,8aR)-6-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-(piperidin-4-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 374139
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CC3CCNCC3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC1CCNCC1)C
• InChI: InChI=1S/C21H32N4O3/c1-3-18-23-14(2)20(28-18)21(27)24-11-8-17-16(13-24)4-5-19(26)25(17)12-15-6-9-22-10-7-15/h15-17,22H,3-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: QVUPOVXEPAAPKE-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.503541
• LogD (pH = 7.4): -2.8358796
• Log P: -0.28227428
• 摩尔折射率: 106.5126 cm^3
• 极化性: 40.88703 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.98
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4