1-[(4aR,8aS)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-phenylethan-1-one

• ChemBase编号: 833949
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)Cc2ccccc2)C[C@@H]2[C@@H](N(Cc3cc(OCCO)ccc3)CCC2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC[C@H]2[C@@H]1CCN(C2)C(=O)Cc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c28-14-15-30-23-10-4-8-21(16-23)18-26-12-5-9-22-19-27(13-11-24(22)26)25(29)17-20-6-2-1-3-7-20/h1-4,6-8,10,16,22,24,28H,5,9,11-15,17-19H2/t22-,24+/m1/s1
• InChIKey: NWAJWFBKFLWOJM-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
• 别名: 2-(3-{[(4aR*,8aS*)-6-(phenylacetyl)octahydro-1,6-naphthyridin-1(2H)-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5695773
• LogD (pH = 7.4): 1.0466007
• Log P: 2.605269
• 摩尔折射率: 119.0862 cm^3
• 极化性: 46.43536 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: 2.58
• LOG S: -3.48
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7