(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(5-methoxyfuran-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 375573
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3oc(cc3)OC)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCC1=CCCCC1
• InChI: InChI=1S/C22H30N2O4/c1-27-21-10-8-19(28-21)22(26)23-13-12-18-17(15-23)7-9-20(25)24(18)14-11-16-5-3-2-4-6-16/h5,8,10,17-18H,2-4,6-7,9,11-15H2,1H3/t17-,18+/m0/s1
• InChIKey: STRFSLIXTWOXIO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(5-methoxyfuran-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(5-methoxyfuran-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-(5-methoxy-2-furoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8636882
• LogD (pH = 7.4): 1.8636887
• Log P: 1.8636887
• 摩尔折射率: 106.6726 cm^3
• 极化性: 40.82616 Å^3
• 极化表面积: 62.99 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: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.55
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5