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

• ChemBase编号: 394654
• 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)c3nccnc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C18H22N6O2/c25-17-2-1-13-11-23(18(26)15-10-19-5-6-21-15)7-4-16(13)24(17)8-3-14-9-20-12-22-14/h5-6,9-10,12-13,16H,1-4,7-8,11H2,(H,20,22)/t13-,16+/m0/s1
• InChIKey: UBZPAHXHIFJBHP-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(pyrazine-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(pyrazine-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(pyrazin-2-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): -2.1175227
• LogD (pH = 7.4): -1.3805087
• Log P: -1.3285033
• 摩尔折射率: 94.351 cm^3
• 极化性: 36.003963 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: -1.22
• LOG S: -2.05
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4