1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 776758
• 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(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CCC1=O)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H32N2O2/c1-23(2)19-8-7-18(21(23)14-19)16-24-10-9-22(26)25(12-11-24)15-17-5-4-6-20(13-17)27-3/h4-7,13,19,21H,8-12,14-16H2,1-3H3/t19-,21-/m0/s1
• InChIKey: FIXNBIOHTRYAKZ-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-[(3-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-[(3-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-(3-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): -0.18948436
• LogD (pH = 7.4): 1.4307797
• Log P: 2.9803193
• 摩尔折射率: 109.7302 cm^3
• 极化性: 42.62396 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: -2.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4