(1R,7S)-6-(4-methyl-3-oxopiperazine-1-carbonyl)-3-(2-phenoxyethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

• ChemBase编号: 637564
• 分子式: C22H25N3O5
• 平均质量: 411.451
• 单一同位素质量: 411.17942092
• SMILES: C12C(C(=O)N3CC(=O)N(CC3)C)[C@H]3O[C@]1(CN(C2=O)CCOc1ccccc1)C=C3
• Canonical SMILES: O=C1N(CCOc2ccccc2)C[C@]23C1C([C@@H](O3)C=C2)C(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C22H25N3O5/c1-23-9-10-24(13-17(23)26)20(27)18-16-7-8-22(30-16)14-25(21(28)19(18)22)11-12-29-15-5-3-2-4-6-15/h2-8,16,18-19H,9-14H2,1H3/t16-,18?,19?,22-/m0/s1
• InChIKey: AMGHHFFHGUMTJQ-PJJFEIACSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.352163
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.61314404
• LogD (pH = 7.4): -0.613144
• Log P: -0.613144
• 摩尔折射率: 107.8505 cm^3
• 极化性: 41.69682 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.91
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5