(4aR,8aS)-1-(2-cyclohexylethyl)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 335021
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c12n(nc(c1)C(=O)N1C[C@@H]3[C@@H](N(C(=O)CC3)CCC3CCCCC3)CC1)c(cc(n2)C)C
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCC1CCCCC1)CCN(C2)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C25H35N5O2/c1-17-14-18(2)30-23(26-17)15-21(27-30)25(32)28-12-11-22-20(16-28)8-9-24(31)29(22)13-10-19-6-4-3-5-7-19/h14-15,19-20,22H,3-13,16H2,1-2H3/t20-,22+/m1/s1
• InChIKey: WSNWUUMZSAQNPL-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(2-cyclohexylethyl)-6-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6739056
• LogD (pH = 7.4): 2.6739104
• Log P: 2.6739104
• 摩尔折射率: 134.8 cm^3
• 极化性: 47.254715 Å^3
• 极化表面积: 70.81 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: 0
• Log P: 3.52
• LOG S: -5.1
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4