1-[(4aR,8aS)-6-cyclopropanecarbonyl-decahydro-1,6-naphthyridin-1-yl]-2-(4-phenylphenyl)ethan-1-one

• ChemBase编号: 449598
• 分子式: C26H30N2O2
• 平均质量: 402.5286
• 单一同位素质量: 402.23072821
• SMILES: N1(C(=O)Cc2ccc(c3ccccc3)cc2)[C@@H]2[C@@H](CN(C(=O)C3CC3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C1CC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H30N2O2/c29-25(17-19-8-10-21(11-9-19)20-5-2-1-3-6-20)28-15-4-7-23-18-27(16-14-24(23)28)26(30)22-12-13-22/h1-3,5-6,8-11,22-24H,4,7,12-18H2/t23-,24+/m1/s1
• InChIKey: CKIJEVLEXHKMRD-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-6-cyclopropanecarbonyl-decahydro-1,6-naphthyridin-1-yl]-2-(4-phenylphenyl)ethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-6-cyclopropanecarbonyl-octahydro-1,6-naphthyridin-1-yl]-2-(4-phenylphenyl)ethanone
• 别名: (4aR*,8aS*)-1-(4-biphenylylacetyl)-6-(cyclopropylcarbonyl)decahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3824844
• LogD (pH = 7.4): 3.382485
• Log P: 3.382485
• 摩尔折射率: 118.5247 cm^3
• 极化性: 47.317028 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.96
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4