1-[(4aR,8aS)-6-(3-phenoxypropanoyl)-decahydro-1,6-naphthyridin-1-yl]-4-methylpentan-1-one

• ChemBase编号: 848996
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1)C(=O)CCC(C)C
• Canonical SMILES: CC(CCC(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C23H34N2O3/c1-18(2)10-11-23(27)25-14-6-7-19-17-24(15-12-21(19)25)22(26)13-16-28-20-8-4-3-5-9-20/h3-5,8-9,18-19,21H,6-7,10-17H2,1-2H3/t19-,21+/m1/s1
• InChIKey: ITVWGMPFKAEHAR-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-(3-phenoxypropanoyl)-decahydro-1,6-naphthyridin-1-yl]-4-methylpentan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-(3-phenoxypropanoyl)-octahydro-1,6-naphthyridin-1-yl]-4-methylpentan-1-one
• 别名: (4aR*,8aS*)-1-(4-methylpentanoyl)-6-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.75173
• LogD (pH = 7.4): 2.751732
• Log P: 2.751732
• 摩尔折射率: 110.3064 cm^3
• 极化性: 43.270782 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: 3.2
• LOG S: -3.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6