1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 847906
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CCC1=O)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H32N2O2/c1-23(2)19-7-6-18(21(23)14-19)16-24-11-10-22(26)25(13-12-24)15-17-4-8-20(27-3)9-5-17/h4-6,8-9,19,21H,7,10-16H2,1-3H3/t19-,21-/m0/s1
• InChIKey: CCCLPZLCSWTKJC-FPOVZHCZSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(4-methoxybenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.20343235
• LogD (pH = 7.4): 1.405287
• Log P: 2.9803193
• 摩尔折射率: 109.7302 cm^3
• 极化性: 42.623928 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.7
• LOG S: -2.24
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4