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

• ChemBase编号: 415073
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: [C@]12(CN(C(=O)CCCn3c(ncc3)C)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C17H28N4O2/c1-14-18-8-11-20(14)9-2-4-16(23)21-10-5-15-17(12-21,13-22)6-3-7-19-15/h8,11,15,19,22H,2-7,9-10,12-13H2,1H3/t15-,17-/m1/s1
• InChIKey: UDSKNYKDSZZZBT-NVXWUHKLSA-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-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridin-6-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: [(4aS*,8aR*)-6-[4-(2-methyl-1H-imidazol-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: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0636134
• LogD (pH = 7.4): -3.3994079
• Log P: -0.8487187
• 摩尔折射率: 89.0646 cm^3
• 极化性: 34.752563 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.56
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5