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

• ChemBase编号: 827754
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3nccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1)Cn1cccn1
• InChI: InChI=1S/C18H24N6O2/c25-17-3-2-14-11-22(18(26)12-23-7-1-6-21-23)8-5-16(14)24(17)9-4-15-10-19-13-20-15/h1,6-7,10,13-14,16H,2-5,8-9,11-12H2,(H,19,20)/t14-,16+/m0/s1
• InChIKey: SJPAMLUELZEIJJ-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8198798
• LogD (pH = 7.4): -1.0827551
• Log P: -1.0307482
• 摩尔折射率: 106.7686 cm^3
• 极化性: 36.646183 Å^3
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.88
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 5