(4aR,8aR)-2-cyclopentanecarbonyl-7-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 540875
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(nn1C)C)CN1C[C@H]2[C@](CCN(C(=O)C3CCCC3)C2)(CC1)O
• Canonical SMILES: O=C(N1CC[C@]2([C@@H](C1)CN(CC2)Cc1nc(nn1C)C)O)C1CCCC1
• InChI: InChI=1S/C19H31N5O2/c1-14-20-17(22(2)21-14)13-23-9-7-19(26)8-10-24(12-16(19)11-23)18(25)15-5-3-4-6-15/h15-16,26H,3-13H2,1-2H3/t16-,19-/m1/s1
• InChIKey: CQTGMEBZULGGHI-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclopentanecarbonyl-7-[(dimethyl-1,2,4-triazol-3-yl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-[(1,3-dimethyl-1H-1,2,4-triazol-5-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): -0.91366774
• LogD (pH = 7.4): 0.09072002
• Log P: 0.14442468
• 摩尔折射率: 111.7234 cm^3
• 极化性: 38.589703 Å^3
• 极化表面积: 74.49 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: 0.24
• LOG S: -3.35
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 3