[(4aS,8aR)-6-(oxan-4-yl)-1-(1H-1,2,4-triazole-5-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 845531
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)c2ncn[nH]2)[C@H]2[C@](CN(CC2)C2CCOCC2)(CO)CCC1
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)C1CCOCC1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C17H27N5O3/c23-11-17-5-1-6-22(16(24)15-18-12-19-20-15)14(17)2-7-21(10-17)13-3-8-25-9-4-13/h12-14,23H,1-11H2,(H,18,19,20)/t14-,17-/m1/s1
• InChIKey: YZKLTZNBSBCJAU-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(oxan-4-yl)-1-(1H-1,2,4-triazole-5-carbonyl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(oxan-4-yl)-1-(2H-1,2,4-triazole-3-carbonyl)-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-(tetrahydro-2H-pyran-4-yl)-1-(1H-1,2,4-triazol-5-ylcarbonyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 6.0439296
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6767776
• LogD (pH = 7.4): -3.0788188
• Log P: -3.0465178
• 摩尔折射率: 94.5985 cm^3
• 极化性: 35.604362 Å^3
• 极化表面积: 94.58 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: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.12
• 极化表面积: 94.58 Å^2
• 可自由旋转的化学键: 3