1-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 514360
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C(=O)CCc1n(ncc1)C)C2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O)CCc1ccnn1C
• InChI: InChI=1S/C20H30N4O3/c1-22-17(7-10-21-22)5-6-18(25)23-11-8-20(27)9-12-24(14-16(20)13-23)19(26)15-3-2-4-15/h7,10,15-16,27H,2-6,8-9,11-14H2,1H3/t16-,20-/m1/s1
• InChIKey: DCYMPUSMDABFGU-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386925
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.51820123
• LogD (pH = 7.4): -0.5180826
• Log P: -0.518081
• 摩尔折射率: 113.0099 cm^3
• 极化性: 39.24901 Å^3
• 极化表面积: 78.67 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: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.25
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4