(4aS,8aS)-2-cyclohexyl-7-(2-methylpyrimidine-5-carbonyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 696638
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2cnc(nc2)C)C[C@H]2[C@@](CC1)(CCN(C2)C1CCCCC1)O
• Canonical SMILES: Cc1ncc(cn1)C(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C1CCCCC1)O
• InChI: InChI=1S/C20H30N4O2/c1-15-21-11-16(12-22-15)19(25)24-10-8-20(26)7-9-23(13-17(20)14-24)18-5-3-2-4-6-18/h11-12,17-18,26H,2-10,13-14H2,1H3/t17-,20-/m0/s1
• InChIKey: MAALBUXORZHVQY-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-cyclohexyl-7-(2-methylpyrimidine-5-carbonyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-cyclohexyl-7-(2-methylpyrimidine-5-carbonyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aS*,8aS*)-2-cyclohexyl-7-[(2-methylpyrimidin-5-yl)carbonyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388564
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0370564
• LogD (pH = 7.4): -1.7637308
• Log P: 0.49221995
• 摩尔折射率: 101.4541 cm^3
• 极化性: 38.890247 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.37
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2