methyl 2-(4-{[(1R,5S,6R)-3-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-2-oxopiperazin-1-yl)acetate

• ChemBase编号: 397497
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CC(=O)N(CC(=O)OC)CC1)CN(C(=O)N(CC)CC)C2
• Canonical SMILES: CCN(C(=O)N1C[C@@H]2[C@H](C1)[C@H]2CN1CCN(C(=O)C1)CC(=O)OC)CC
• InChI: InChI=1S/C18H30N4O4/c1-4-20(5-2)18(25)22-9-14-13(15(14)10-22)8-19-6-7-21(16(23)11-19)12-17(24)26-3/h13-15H,4-12H2,1-3H3/t13-,14-,15+
• InChIKey: UWPIAKOELKZPBK-QKDCVEJESA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4-{[(1R,5S,6R)-3-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-2-oxopiperazin-1-yl)acetate
• IUPAC传统名: methyl 2-(4-{[(1R,5S,6R)-3-(diethylcarbamoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-2-oxopiperazin-1-yl)acetate
• 别名: methyl [4-({(1R*,5S*,6r)-3-[(diethylamino)carbonyl]-3-azabicyclo[3.1.0]hex-6-yl}methyl)-2-oxopiperazin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5835044
• LogD (pH = 7.4): -1.4064214
• Log P: -1.3202791
• 摩尔折射率: 97.0196 cm^3
• 极化性: 37.609367 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.55
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 7