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

• ChemBase编号: 534868
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: C12C(C(=O)N3CC(=O)N(CC3)CC)[C@H]3O[C@]1(CN(C2=O)CCOC)C=C3
• Canonical SMILES: COCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCN(C(=O)C1)CC
• InChI: InChI=1S/C18H25N3O5/c1-3-19-6-7-20(10-13(19)22)16(23)14-12-4-5-18(26-12)11-21(8-9-25-2)17(24)15(14)18/h4-5,12,14-15H,3,6-11H2,1-2H3/t12-,14?,15?,18-/m0/s1
• InChIKey: YGNXXJHFKHJVOL-UQPDNBCRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.352255
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9473612
• LogD (pH = 7.4): -1.9473611
• Log P: -1.9473611
• 摩尔折射率: 93.0904 cm^3
• 极化性: 35.8534 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: -0.55
• LOG S: -0.27
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5