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

• ChemBase编号: 675318
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncncc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1ccncn1
• InChI: InChI=1S/C18H22N6O2/c25-17-2-1-13-10-23(18(26)15-3-6-19-11-22-15)7-5-16(13)24(17)8-4-14-9-20-12-21-14/h3,6,9,11-13,16H,1-2,4-5,7-8,10H2,(H,20,21)/t13-,16+/m0/s1
• InChIKey: XWYYOBWQHDWZKS-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6056899
• LogD (pH = 7.4): -0.8686742
• Log P: -0.81666875
• 摩尔折射率: 95.3291 cm^3
• 极化性: 36.006653 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.17
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4