(4aS,8aR)-1-(2-aminoethyl)-6-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 726657
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(c(c(on1)C)COC)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: COCc1c(C)onc1C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCN
• InChI: InChI=1S/C17H26N4O4/c1-11-13(10-24-2)16(19-25-11)17(23)20-7-5-14-12(9-20)3-4-15(22)21(14)8-6-18/h12,14H,3-10,18H2,1-2H3/t12-,14+/m0/s1
• InChIKey: VUKDRQOXADDSBN-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-aminoethyl)-6-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-aminoethyl)-6-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-aminoethyl)-6-{[4-(methoxymethyl)-5-methylisoxazol-3-yl]carbonyl}octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1149435
• LogD (pH = 7.4): -2.9150095
• Log P: -1.1747465
• 摩尔折射率: 93.0288 cm^3
• 极化性: 35.07593 Å^3
• 极化表面积: 101.9 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: 6
• 质子供体: 1
• Log P: -1.98
• LOG S: -1.37
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 5