(1R,7S)-3-(2,2-dimethylpropyl)-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 687672
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: C12C(C(=O)N3CCN(c4ncccn4)CC3)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H29N5O3/c1-21(2,3)13-27-14-22-6-5-15(30-22)16(17(22)19(27)29)18(28)25-9-11-26(12-10-25)20-23-7-4-8-24-20/h4-8,15-17H,9-14H2,1-3H3/t15-,16?,17?,22-/m0/s1
• InChIKey: DUTGKOILLSEMLZ-KHOZGPNMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• IUPAC传统名: (1R,7S)-3-(2,2-dimethylpropyl)-6-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-4-one
• 别名: (3aR*,6S*)-2-(2,2-dimethylpropyl)-7-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 16.375025
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9096383
• LogD (pH = 7.4): 0.91173124
• Log P: 0.911758
• 摩尔折射率: 112.8683 cm^3
• 极化性: 42.8191 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.68
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4