(4aS,8aR)-6-(2-methylpyrimidine-5-carbonyl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 838999
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cnc(nc3)C)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C22H26N4O2/c1-16-23-13-19(14-24-16)22(28)25-11-10-20-18(15-25)7-8-21(27)26(20)12-9-17-5-3-2-4-6-17/h2-6,13-14,18,20H,7-12,15H2,1H3/t18-,20+/m0/s1
• InChIKey: TWYAVCINEYOMCH-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(2-methylpyrimidine-5-carbonyl)-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(2-methylpyrimidine-5-carbonyl)-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-methylpyrimidin-5-yl)carbonyl]-1-(2-phenylethyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3907502
• LogD (pH = 7.4): 1.3907685
• Log P: 1.3907688
• 摩尔折射率: 107.9485 cm^3
• 极化性: 40.904152 Å^3
• 极化表面积: 66.4 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: 1.0
• LOG S: -2.81
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4