1-[(4aR,8aR)-6-[2-(2-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 555745
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: N1([C@H]2[C@@H](CN(C(=O)Cc3c(OC)cccc3)CC2)CCC1)C(=O)CCc1sccc1
• Canonical SMILES: COc1ccccc1CC(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)CCc1cccs1
• InChI: InChI=1S/C24H30N2O3S/c1-29-22-9-3-2-6-18(22)16-24(28)25-14-12-21-19(17-25)7-4-13-26(21)23(27)11-10-20-8-5-15-30-20/h2-3,5-6,8-9,15,19,21H,4,7,10-14,16-17H2,1H3/t19-,21-/m1/s1
• InChIKey: GWQVFRYKFHPOEI-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-6-[2-(2-methoxyphenyl)acetyl]-decahydro-1,6-naphthyridin-1-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-6-[2-(2-methoxyphenyl)acetyl]-octahydro-1,6-naphthyridin-1-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: (4aR*,8aR*)-6-[(2-methoxyphenyl)acetyl]-1-[3-(2-thienyl)propanoyl]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): 2.9895813
• LogD (pH = 7.4): 2.989582
• Log P: 2.989582
• 摩尔折射率: 118.8193 cm^3
• 极化性: 45.99293 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: 2.17
• LOG S: -4.9
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5