1-[(4aR,8aS)-1-(5-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one

• ChemBase编号: 824880
• 分子式: C24H30N2O2S
• 平均质量: 410.5722
• 单一同位素质量: 410.20279921
• SMILES: N1(C(=O)c2sc(cc2)C)[C@@H]2[C@@H](CN(C(=O)CCCc3ccccc3)CC2)CCC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C24H30N2O2S/c1-18-12-13-22(29-18)24(28)26-15-6-10-20-17-25(16-14-21(20)26)23(27)11-5-9-19-7-3-2-4-8-19/h2-4,7-8,12-13,20-21H,5-6,9-11,14-17H2,1H3/t20-,21+/m1/s1
• InChIKey: UAQOULPJDBLGQZ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-(5-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-(5-methylthiophene-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• 别名: (4aR*,8aS*)-1-[(5-methyl-2-thienyl)carbonyl]-6-(4-phenylbutanoyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.257517
• LogD (pH = 7.4): 4.2575173
• Log P: 4.2575173
• 摩尔折射率: 117.808 cm^3
• 极化性: 45.032543 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -5.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5