[(4aS,8aR)-6-(5-methyl-1,3,4-oxadiazol-2-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 552400
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(oc(nn1)C)N1C[C@@]2([C@H](NCCC2)CC1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1nnc(o1)C
• InChI: InChI=1S/C12H20N4O2/c1-9-14-15-11(18-9)16-6-3-10-12(7-16,8-17)4-2-5-13-10/h10,13,17H,2-8H2,1H3/t10-,12-/m1/s1
• InChIKey: YVTRTEAFINIKKS-ZYHUDNBSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0231495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.021598
• LogD (pH = 7.4): -3.0855563
• Log P: -0.8242579
• 摩尔折射率: 68.886 cm^3
• 极化性: 25.653666 Å^3
• 极化表面积: 74.42 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: 2
• Log P: -0.92
• LOG S: -0.03
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 2