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

• ChemBase编号: 698187
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C12C(C(=O)N3CC(=O)NCC3)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2
• InChI: InChI=1S/C18H25N3O4/c1-17(2,3)9-21-10-18-5-4-11(25-18)13(14(18)16(21)24)15(23)20-7-6-19-12(22)8-20/h4-5,11,13-14H,6-10H2,1-3H3,(H,19,22)/t11-,13?,14?,18-/m0/s1
• InChIKey: FTKFRNDBXSSNLG-GWZBQHQKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-6-(3-oxopiperazine-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-(3-oxopiperazine-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-[(3-oxopiperazin-1-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

理论计算性质

JChem

• Acid pKa: 13.811653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.85856575
• LogD (pH = 7.4): -0.8585658
• Log P: -0.8585656
• 摩尔折射率: 90.5439 cm^3
• 极化性: 35.11759 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -1.37
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3