1-[(4aR,8aS)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-phenylethan-1-one

• ChemBase编号: 846150
• 分子式: C26H36N2O
• 平均质量: 392.57684
• 单一同位素质量: 392.28276378
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1[C@@H]2[C@@H](CN(C(=O)Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccccc1
• InChI: InChI=1S/C26H36N2O/c1-26(2)22-11-10-20(23(26)16-22)17-27-13-6-9-21-18-28(14-12-24(21)27)25(29)15-19-7-4-3-5-8-19/h3-5,7-8,10,21-24H,6,9,11-18H2,1-2H3/t21-,22+,23+,24+/m1/s1
• InChIKey: MISNNUFHYXNKTC-SBFWRKJZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aR,8aS)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-decahydro-1,6-naphthyridin-6-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(4aR,8aS)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-octahydro-1,6-naphthyridin-6-yl]-2-phenylethanone
• 别名: (4aR,8aS)-1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-6-(phenylacetyl)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): 0.33089256
• LogD (pH = 7.4): 1.40067
• Log P: 3.7680364
• 摩尔折射率: 119.9538 cm^3
• 极化性: 46.771576 Å^3
• 极化表面积: 23.55 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: 4.94
• LOG S: -4.33
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4