(1R,7S)-N-methyl-4-oxo-3-(pentan-3-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 848204
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(CCn1nccc1)C)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCn1cccn1)C)CC
• InChI: InChI=1S/C20H28N4O3/c1-4-14(5-2)24-13-20-8-7-15(27-20)16(17(20)19(24)26)18(25)22(3)11-12-23-10-6-9-21-23/h6-10,14-17H,4-5,11-13H2,1-3H3/t15-,16?,17?,20-/m0/s1
• InChIKey: CACJQYURAVOFLH-QVUWHDNHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.362955
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84381443
• LogD (pH = 7.4): 0.84394556
• Log P: 0.84394723
• 摩尔折射率: 112.7749 cm^3
• 极化性: 39.153183 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -3.21
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7