(4aR,8aR)-2-cyclopentanecarbonyl-7-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 790932
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(n(cnn1)CC)CN1C[C@H]2[C@](CCN(C(=O)C3CCCC3)C2)(CC1)O
• Canonical SMILES: CCn1cnnc1CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O
• InChI: InChI=1S/C19H31N5O2/c1-2-23-14-20-21-17(23)13-22-9-7-19(26)8-10-24(12-16(19)11-22)18(25)15-5-3-4-6-15/h14-16,26H,2-13H2,1H3/t16-,19-/m1/s1
• InChIKey: PVXVSXNGPBWKPY-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388572
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5896494
• LogD (pH = 7.4): -0.53390235
• Log P: -0.472067
• 摩尔折射率: 101.8378 cm^3
• 极化性: 38.675926 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.28
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4