(4aS,8aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 862983
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c(nc(cc1c1ccccc1)C)CN1C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Cc1nc(CN2CC[C@@]3([C@H](C2)CNCC3)O)nc(c1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-15-11-18(16-5-3-2-4-6-16)23-19(22-15)14-24-10-8-20(25)7-9-21-12-17(20)13-24/h2-6,11,17,21,25H,7-10,12-14H2,1H3/t17-,20-/m0/s1
• InChIKey: AOZYDHGHWITYEY-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-octahydro-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.391203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3042083
• LogD (pH = 7.4): -1.1045803
• Log P: 1.2740752
• 摩尔折射率: 99.0581 cm^3
• 极化性: 40.075443 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 1.69
• LOG S: -2.1
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3