(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 342036
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)C(=O)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C20H28N6O3/c1-14-16(20(29)23-22-14)11-19(28)25-9-5-17-15(12-25)3-4-18(27)26(17)8-2-7-24-10-6-21-13-24/h6,10,13,15,17H,2-5,7-9,11-12H2,1H3,(H2,22,23,29)/t15-,17+/m0/s1
• InChIKey: WEQUTIPQMRQEFQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-[2-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-[(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 7.9500513
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4867077
• LogD (pH = 7.4): -2.128056
• Log P: -2.143169
• 摩尔折射率: 118.8681 cm^3
• 极化性: 40.849403 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.52
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 6