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

• ChemBase编号: 492492
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCOc3c(C)cccc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCOc1ccccc1C
• InChI: InChI=1S/C21H30N2O3/c1-3-12-23-18-10-13-22(15-17(18)8-9-21(23)25)20(24)11-14-26-19-7-5-4-6-16(19)2/h4-7,17-18H,3,8-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: PYLHXIACQFDAIR-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[3-(2-methylphenoxy)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[3-(2-methylphenoxy)propanoyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[3-(2-methylphenoxy)propanoyl]-1-propyloctahydro-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): 2.0889966
• LogD (pH = 7.4): 2.0889971
• Log P: 2.0889971
• 摩尔折射率: 101.597 cm^3
• 极化性: 39.513084 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.6
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6