(1R,7S)-3-(2,2-dimethylpropyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 565549
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C12C(C(=O)N(Cc3ncc[nH]3)C)[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)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C19H26N4O3/c1-18(2,3)10-23-11-19-6-5-12(26-19)14(15(19)17(23)25)16(24)22(4)9-13-20-7-8-21-13/h5-8,12,14-15H,9-11H2,1-4H3,(H,20,21)/t12-,14?,15?,19-/m0/s1
• InChIKey: QCJPUFJXIPAFON-QIBHSBDWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-(2,2-dimethylpropyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(2,2-dimethylpropyl)-N-(1H-imidazol-2-ylmethyl)-N-methyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.607297
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5329749
• LogD (pH = 7.4): 0.0726901
• Log P: 0.097412094
• 摩尔折射率: 96.6038 cm^3
• 极化性: 37.322773 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.66
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5