(4aR,8aR)-7-[(2-cyclohexylpyrimidin-5-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide

• ChemBase编号: 658221
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: N1(C(=O)N(C)C)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cnc(nc1)C1CCCCC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cnc(nc1)C1CCCCC1)O)N(C)C
• InChI: InChI=1S/C22H35N5O2/c1-25(2)21(28)27-11-9-22(29)8-10-26(15-19(22)16-27)14-17-12-23-20(24-13-17)18-6-4-3-5-7-18/h12-13,18-19,29H,3-11,14-16H2,1-2H3/t19-,22-/m1/s1
• InChIKey: XYRBUVPPUZWWNB-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-7-[(2-cyclohexylpyrimidin-5-yl)methyl]-4a-hydroxy-N,N-dimethyl-decahydro-2,7-naphthyridine-2-carboxamide
• IUPAC传统名: (4aR,8aR)-7-[(2-cyclohexylpyrimidin-5-yl)methyl]-4a-hydroxy-N,N-dimethyl-hexahydro-1H-2,7-naphthyridine-2-carboxamide
• 别名: (4aR*,8aR*)-7-[(2-cyclohexylpyrimidin-5-yl)methyl]-4a-hydroxy-N,N-dimethyloctahydro-2,7-naphthyridine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0395426
• LogD (pH = 7.4): 0.6068932
• Log P: 0.9685265
• 摩尔折射率: 114.0543 cm^3
• 极化性: 43.917183 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.93
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3