(4aS,8aR)-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 729964
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(ncnn1CC)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ncnn1CC
• InChI: InChI=1S/C17H29N5O2/c1-2-22-16(18-13-19-22)12-20-9-7-15-14(11-20)5-6-17(24)21(15)8-3-4-10-23/h13-15,23H,2-12H2,1H3/t14-,15+/m0/s1
• InChIKey: LLQYZQZMXFILRX-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9329301
• LogD (pH = 7.4): -0.6254085
• Log P: -0.5015569
• 摩尔折射率: 104.9185 cm^3
• 极化性: 35.71571 Å^3
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.08
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 7