1-[(4aR,8aR)-4a-hydroxy-7-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase编号: 702850
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1nc(cc(n1)C)c1ccccc1)O
• Canonical SMILES: Cc1nc(CN2CC[C@@]3([C@H](C2)CN(CC3)C(=O)C)O)nc(c1)c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-16-12-20(18-6-4-3-5-7-18)24-21(23-16)15-25-10-8-22(28)9-11-26(17(2)27)14-19(22)13-25/h3-7,12,19,28H,8-11,13-15H2,1-2H3/t19-,22-/m1/s1
• InChIKey: YCGDQSGKDBXQIY-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-4a-hydroxy-7-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-4a-hydroxy-7-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• 别名: (4aR*,8aR*)-2-acetyl-7-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.031452794
• LogD (pH = 7.4): 0.94530594
• Log P: 0.9951078
• 摩尔折射率: 108.624 cm^3
• 极化性: 43.41086 Å^3
• 极化表面积: 69.56 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: 1.42
• LOG S: -3.19
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3