(4aS,8aR)-1-(2-phenylethyl)-6-(1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 647362
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3[nH]ccc3)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H25N3O2/c25-20-9-8-17-15-23(21(26)18-7-4-12-22-18)13-11-19(17)24(20)14-10-16-5-2-1-3-6-16/h1-7,12,17,19,22H,8-11,13-15H2/t17-,19+/m0/s1
• InChIKey: TWBTZUYXKSUXIV-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-phenylethyl)-6-(1H-pyrrole-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-phenylethyl)-6-(1H-pyrrole-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-phenylethyl)-6-(1H-pyrrol-2-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.8095227
• LogD (pH = 7.4): 1.8095229
• Log P: 1.8095231
• 摩尔折射率: 101.2961 cm^3
• 极化性: 38.632835 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.760295
• 质子受体: 2

Provided by Chembridge

• 质子供体: 1
• Log P: 0.89
• LOG S: -2.52
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2