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

• ChemBase编号: 409526
• 分子式: C22H26N2O4
• 平均质量: 382.45284
• 单一同位素质量: 382.18925732
• SMILES: N1(C(=O)c2occc2)[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)c1ccco1
• InChI: InChI=1S/C22H26N2O4/c1-27-18-8-6-16(7-9-18)14-21(25)23-12-10-19-17(15-23)4-2-11-24(19)22(26)20-5-3-13-28-20/h3,5-9,13,17,19H,2,4,10-12,14-15H2,1H3/t17-,19+/m1/s1
• InChIKey: ZJRPYQUMVDYXEE-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(furan-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-2-(4-methoxyphenyl)ethanone
• 别名: (4aR*,8aS*)-1-(2-furoyl)-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): 1.7122132
• LogD (pH = 7.4): 1.7122133
• Log P: 1.7122133
• 摩尔折射率: 105.5139 cm^3
• 极化性: 40.32728 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.47
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 3