(4aS,8aR)-1-(3-methoxypropyl)-6-[3-(2-methylphenyl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 578053
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3c(C)cccc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccccc1C
• InChI: InChI=1S/C22H32N2O3/c1-17-6-3-4-7-18(17)8-10-21(25)23-14-12-20-19(16-23)9-11-22(26)24(20)13-5-15-27-2/h3-4,6-7,19-20H,5,8-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: QBYKLKCSRSNACZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(2-methylphenyl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-[3-(2-methylphenyl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methoxypropyl)-6-[3-(2-methylphenyl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7476425
• LogD (pH = 7.4): 1.7476432
• Log P: 1.7476432
• 摩尔折射率: 106.8947 cm^3
• 极化性: 41.36701 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.25
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7