1-[(4aR,8aR)-1-(5-phenoxyfuran-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase编号: 355865
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: N1(C(=O)c2oc(cc2)Oc2ccccc2)[C@H]2[C@@H](CN(C(=O)Cc3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C28H30N2O5/c1-33-24-12-6-5-8-20(24)18-26(31)29-17-15-23-21(19-29)9-7-16-30(23)28(32)25-13-14-27(35-25)34-22-10-3-2-4-11-22/h2-6,8,10-14,21,23H,7,9,15-19H2,1H3/t21-,23-/m1/s1
• InChIKey: NZGCTMUEVLKZBM-FYYLOGMGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-1-(5-phenoxyfuran-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-1-(5-phenoxyfuran-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
• 别名: (4aR*,8aR*)-6-[(2-methoxyphenyl)acetyl]-1-(5-phenoxy-2-furoyl)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): 3.3017914
• LogD (pH = 7.4): 3.3017914
• Log P: 3.3017914
• 摩尔折射率: 131.008 cm^3
• 极化性: 50.648308 Å^3
• 极化表面积: 72.22 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: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -5.27
• 极化表面积: 72.22 Å^2
• 可自由旋转的化学键: 5