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

• ChemBase编号: 524642
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1([C@H]2[C@H](CN(c3nc(ccn3)C)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)c1nccc(n1)C
• InChI: InChI=1S/C21H30N4O/c1-16-9-12-22-21(23-16)24-13-11-19-18(15-24)7-8-20(26)25(19)14-10-17-5-3-2-4-6-17/h5,9,12,18-19H,2-4,6-8,10-11,13-15H2,1H3/t18-,19+/m0/s1
• InChIKey: YLPKSCMURUPILK-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.55
• LOG S: -5.67
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 105.3238 cm^3
• 极化性: 39.686916 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.550501
• LogD (pH = 7.4): 2.5682876
• Log P: 2.5685196