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

• ChemBase编号: 675165
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n1c(nc(cc1N1C[C@H]2[C@@](CC1)(CCN(C2)C(=O)C)O)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C20H31N5O2/c1-3-17-12-18(22-19(21-17)23-8-4-5-9-23)25-11-7-20(27)6-10-24(15(2)26)13-16(20)14-25/h12,16,27H,3-11,13-14H2,1-2H3/t16-,20-/m0/s1
• InChIKey: BVERTLDYKWBAEG-JXFKEZNVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.387052
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.51434636
• LogD (pH = 7.4): 0.8112116
• Log P: 1.1463983
• 摩尔折射率: 107.091 cm^3
• 极化性: 39.86221 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: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.74
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3