1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-(cyclohex-1-en-1-yl)ethan-1-one

• ChemBase编号: 683901
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: N1(C(=O)CC2=CCCCC2)[C@@H]2[C@@H](CN(C(=O)Cc3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)CC1=CCCCC1
• InChI: InChI=1S/C25H34N2O3/c1-30-22-11-9-20(10-12-22)16-24(28)26-15-13-23-21(18-26)8-5-14-27(23)25(29)17-19-6-3-2-4-7-19/h6,9-12,21,23H,2-5,7-8,13-18H2,1H3/t21-,23+/m1/s1
• InChIKey: SEQNUPGCFWVWSA-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-2-(cyclohex-1-en-1-yl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-[2-(4-methoxyphenyl)acetyl]-octahydro-1,6-naphthyridin-1-yl]-2-(cyclohex-1-en-1-yl)ethanone
• 别名: (4aR*,8aS*)-1-(1-cyclohexen-1-ylacetyl)-6-[(4-methoxyphenyl)acetyl]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): 2.6943128
• LogD (pH = 7.4): 2.6943164
• Log P: 2.6943164
• 摩尔折射率: 119.0798 cm^3
• 极化性: 45.98033 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.41
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4