2-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 419041
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: c1(c(nn(c1)C)C)NC(=O)CN1C[C@H]2[C@](CCN(C(=O)C3CCC3)C2)(CC1)O
• Canonical SMILES: O=C(Nc1cn(nc1C)C)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCC1)O
• InChI: InChI=1S/C20H31N5O3/c1-14-17(12-23(2)22-14)21-18(26)13-24-8-6-20(28)7-9-25(11-16(20)10-24)19(27)15-4-3-5-15/h12,15-16,28H,3-11,13H2,1-2H3,(H,21,26)/t16-,20-/m1/s1
• InChIKey: LQCXPIYTTTXVQY-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[(4aR,8aR)-7-cyclobutanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
• 别名: 2-[(4aR*,8aR*)-7-(cyclobutylcarbonyl)-4a-hydroxyoctahydro-2,7-naphthyridin-2(1H)-yl]-N-(1,3-dimethyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.327272
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8001386
• LogD (pH = 7.4): -0.7978646
• Log P: -0.7443221
• 摩尔折射率: 118.3377 cm^3
• 极化性: 40.69208 Å^3
• 极化表面积: 90.7 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: 2
• Log P: 0.19
• LOG S: -3.51
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 4