(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[3-(pyridin-3-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 366117
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cnccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1)CCc1cccnc1
• InChI: InChI=1S/C21H27N5O2/c27-20(5-3-16-2-1-9-22-12-16)25-10-8-19-17(14-25)4-6-21(28)26(19)11-7-18-13-23-15-24-18/h1-2,9,12-13,15,17,19H,3-8,10-11,14H2,(H,23,24)/t17-,19+/m0/s1
• InChIKey: AOQCHNKILVRUIB-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[3-(pyridin-3-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[3-(pyridin-3-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(3-pyridin-3-ylpropanoyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95287806
• LogD (pH = 7.4): -0.12527473
• Log P: -0.07194711
• 摩尔折射率: 105.5323 cm^3
• 极化性: 40.74694 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.0
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6