1-[(4aS,8aR)-1-[3-(benzyloxy)propyl]-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]ethan-1-one

• ChemBase编号: 651491
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: [C@@]12([C@H](N(CCCOCc3ccccc3)CCC2)CCN(C1)C(=O)C)CO
• Canonical SMILES: OC[C@@]12CCCN([C@@H]2CCN(C1)C(=O)C)CCCOCc1ccccc1
• InChI: InChI=1S/C21H32N2O3/c1-18(25)23-13-9-20-21(16-23,17-24)10-5-11-22(20)12-6-14-26-15-19-7-3-2-4-8-19/h2-4,7-8,20,24H,5-6,9-17H2,1H3/t20-,21-/m1/s1
• InChIKey: SECQTAKJCGCEEV-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aR)-1-[3-(benzyloxy)propyl]-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-6-yl]ethan-1-one
• IUPAC传统名: 1-[(4aS,8aR)-1-[3-(benzyloxy)propyl]-4a-(hydroxymethyl)-hexahydro-2H-1,6-naphthyridin-6-yl]ethanone
• 别名: [(4aS*,8aR*)-6-acetyl-1-[3-(benzyloxy)propyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.022795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.436185
• LogD (pH = 7.4): -0.93283814
• Log P: 0.843267
• 摩尔折射率: 103.6353 cm^3
• 极化性: 40.535625 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.67
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7