1-[(4aR,8aR)-7-cyclopentanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-phenylethan-1-one

• ChemBase编号: 542797
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]2[C@](CC1)(CCN(C(=O)Cc1ccccc1)C2)O
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C1CCCC1)O)Cc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c25-20(14-17-6-2-1-3-7-17)23-12-10-22(27)11-13-24(16-19(22)15-23)21(26)18-8-4-5-9-18/h1-3,6-7,18-19,27H,4-5,8-16H2/t19-,22-/m1/s1
• InChIKey: JSOQBMGESWEEDJ-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aR)-7-cyclopentanecarbonyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(4aR,8aR)-7-cyclopentanecarbonyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-phenylethanone
• 别名: (4aR*,8aR*)-2-(cyclopentylcarbonyl)-7-(phenylacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.386924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2899638
• LogD (pH = 7.4): 1.2899652
• Log P: 1.2899653
• 摩尔折射率: 104.075 cm^3
• 极化性: 40.643745 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.71
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3