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

• ChemBase编号: 856509
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: N1([C@H]2[C@H](CN(C(=O)NC3CCCCC3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NC1CCCCC1
• InChI: InChI=1S/C19H33N3O3/c1-25-13-5-11-22-17-10-12-21(14-15(17)8-9-18(22)23)19(24)20-16-6-3-2-4-7-16/h15-17H,2-14H2,1H3,(H,20,24)/t15-,17+/m0/s1
• InChIKey: ZLJKIOWTUBMLEX-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.314347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6447125
• LogD (pH = 7.4): 0.64471436
• Log P: 0.6447144
• 摩尔折射率: 97.1182 cm^3
• 极化性: 37.80395 Å^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.62