[(4aS,8aR)-6-[3-(1H-1,2,4-triazol-3-yl)benzoyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 665167
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2cc(c3nc[nH]n3)ccc2)C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1cccc(c1)c1n[nH]cn1
• InChI: InChI=1S/C18H23N5O2/c24-11-18-6-2-7-19-15(18)5-8-23(10-18)17(25)14-4-1-3-13(9-14)16-20-12-21-22-16/h1,3-4,9,12,15,19,24H,2,5-8,10-11H2,(H,20,21,22)/t15-,18-/m1/s1
• InChIKey: JTTOGFRYUYPNCE-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.354349
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.769488
• LogD (pH = 7.4): -1.7692959
• Log P: -0.18777966
• 摩尔折射率: 106.7622 cm^3
• 极化性: 36.62758 Å^3
• 极化表面积: 94.14 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: 3
• Log P: -0.04
• LOG S: -2.96
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 3