methyl 4-[(1R,7S)-3-(2-ethylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 612765
• 分子式: C21H31N3O5
• 平均质量: 405.48794
• 单一同位素质量: 405.22637111
• SMILES: C12C(C(=O)N3CCN(C(=O)OC)CC3)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCN(CC1)C(=O)OC)CC
• InChI: InChI=1S/C21H31N3O5/c1-4-14(5-2)12-24-13-21-7-6-15(29-21)16(17(21)19(24)26)18(25)22-8-10-23(11-9-22)20(27)28-3/h6-7,14-17H,4-5,8-13H2,1-3H3/t15-,16?,17?,21-/m0/s1
• InChIKey: BMKBDQUHFRPINL-IPBYYYPYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(1R,7S)-3-(2-ethylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[(1R,7S)-3-(2-ethylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carbonyl]piperazine-1-carboxylate
• 别名: methyl 4-{[(3aR*,6S*)-2-(2-ethylbutyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindol-7-yl]carbonyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 16.376553
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62268394
• LogD (pH = 7.4): 0.62268406
• Log P: 0.62268406
• 摩尔折射率: 106.4582 cm^3
• 极化性: 41.339836 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.57
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6