1-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 654001
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: [C@]12(CN(C(=O)CCCn3ncnc3)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C15H25N5O2/c21-10-15-5-2-6-17-13(15)4-8-19(9-15)14(22)3-1-7-20-12-16-11-18-20/h11-13,17,21H,1-10H2/t13-,15-/m1/s1
• InChIKey: WYAPDWGCCGXEAS-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.5378795
• LogD (pH = 7.4): -3.6412745
• Log P: -1.335649
• 摩尔折射率: 94.8499 cm^3
• 极化性: 32.125824 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.85
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5