(4aS,8aR)-N,N-dimethyl-1-(3-methylbutyl)-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 580322
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: N1([C@H]2[C@H](CN(C(=O)N(C)C)CC2)CCC1=O)CCC(C)C
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)N(C)C)C
• InChI: InChI=1S/C16H29N3O2/c1-12(2)7-10-19-14-8-9-18(16(21)17(3)4)11-13(14)5-6-15(19)20/h12-14H,5-11H2,1-4H3/t13-,14+/m0/s1
• InChIKey: LLMMXPQWSIHGLX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-N,N-dimethyl-1-(3-methylbutyl)-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: (4aS,8aR)-N,N-dimethyl-1-(3-methylbutyl)-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carboxamide
• 别名: (4aS*,8aR*)-N,N-dimethyl-1-(3-methylbutyl)-2-oxooctahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6670531
• LogD (pH = 7.4): 0.6670538
• Log P: 0.6670538
• 摩尔折射率: 83.514 cm^3
• 极化性: 32.302937 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.26
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3