[(4aS,8aR)-6-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 704089
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(N2C[C@@]3([C@@H](CC2)NCCC3)CO)c(c(ncn1)Oc1c(nccc1)C)C
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1ncnc(c1C)Oc1cccnc1C
• InChI: InChI=1S/C20H27N5O2/c1-14-18(23-13-24-19(14)27-16-5-3-8-21-15(16)2)25-10-6-17-20(11-25,12-26)7-4-9-22-17/h3,5,8,13,17,22,26H,4,6-7,9-12H2,1-2H3/t17-,20-/m1/s1
• InChIKey: BGVDVHAKDVGVIR-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-{5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidin-4-yl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-{5-methyl-6-[(2-methyl-3-pyridinyl)oxy]-4-pyrimidinyl}octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023249
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8852093
• LogD (pH = 7.4): -0.6862757
• Log P: 1.5797987
• 摩尔折射率: 105.0543 cm^3
• 极化性: 39.906902 Å^3
• 极化表面积: 83.4 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: 6
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.09
• 极化表面积: 83.4 Å^2
• 可自由旋转的化学键: 4