1-[(4aR,8aS)-1-[2-(2-methylphenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase编号: 503290
• 分子式: C26H32N2O3
• 平均质量: 420.54388
• 单一同位素质量: 420.24129289
• SMILES: N1(C(=O)Cc2c(C)cccc2)[C@@H]2[C@@H](CN(C(=O)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cc1ccccc1C)CCOc1ccccc1
• InChI: InChI=1S/C26H32N2O3/c1-20-8-5-6-9-21(20)18-26(30)28-15-7-10-22-19-27(16-13-24(22)28)25(29)14-17-31-23-11-3-2-4-12-23/h2-6,8-9,11-12,22,24H,7,10,13-19H2,1H3/t22-,24+/m1/s1
• InChIKey: OAHDUYNOYQQGKA-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-[2-(2-methylphenyl)acetyl]-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-[2-(2-methylphenyl)acetyl]-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• 别名: (4aR*,8aS*)-1-[(2-methylphenyl)acetyl]-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): 3.2228005
• LogD (pH = 7.4): 3.2228012
• Log P: 3.2228012
• 摩尔折射率: 121.692 cm^3
• 极化性: 47.263588 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: 3.41
• LOG S: -4.53
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6