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

• ChemBase编号: 314800
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN1CCC(=O)N(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CCC1=O)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H30N2O2/c1-18(2)15-5-4-14(16(18)12-15)13-19-7-6-17(21)20(9-8-19)10-11-22-3/h4,15-16H,5-13H2,1-3H3/t15-,16-/m0/s1
• InChIKey: WFZRDRYRBXGSMF-HOTGVXAUSA-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-(2-methoxyethyl)-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-(2-methoxyethyl)-1,4-diazepan-5-one
• 别名: 1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-(2-methoxyethyl)-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): -1.7654881
• LogD (pH = 7.4): -0.11746382
• Log P: 1.366542
• 摩尔折射率: 89.6979 cm^3
• 极化性: 34.88037 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: 3.5
• LOG S: -0.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4