(4aS,8aR)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 467681
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(c(onc1C)C)CN1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H28N4O2/c1-12-15(13(2)23-19-12)11-20-8-6-16-14(10-20)4-5-17(22)21(16)9-7-18-3/h14,16,18H,4-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: CUJFYNISPMZKIU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-1-[2-(methylamino)ethyl]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): -6.2457776
• LogD (pH = 7.4): -3.4358418
• Log P: -0.22901864
• 摩尔折射率: 90.8707 cm^3
• 极化性: 34.744644 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.09
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5