2-{4-[(1R,7S)-3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]piperazin-1-yl}acetamide

• ChemBase编号: 580462
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCN(CC(=O)N)CC1)C=C3)C(C)(C)C
• Canonical SMILES: NC(=O)CN1CCN(CC1)C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2
• InChI: InChI=1S/C19H28N4O4/c1-18(2,3)23-11-19-5-4-12(27-19)14(15(19)17(23)26)16(25)22-8-6-21(7-9-22)10-13(20)24/h4-5,12,14-15H,6-11H2,1-3H3,(H2,20,24)/t12-,14?,15?,19-/m0/s1
• InChIKey: MEAFXYYDRJIFJK-QIBHSBDWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.649506
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8744726
• LogD (pH = 7.4): -1.6360128
• Log P: -1.6319416
• 摩尔折射率: 99.3296 cm^3
• 极化性: 38.477913 Å^3
• 极化表面积: 96.18 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: 1
• Log P: 0.12
• LOG S: -0.85
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 4