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

• ChemBase编号: 727770
• 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(Cc1cn(nc1)C)C)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cnn(c1)C)C)CC
• InChI: InChI=1S/C20H28N4O3/c1-5-14(6-2)24-12-20-8-7-15(27-20)16(17(20)19(24)26)18(25)22(3)10-13-9-21-23(4)11-13/h7-9,11,14-17H,5-6,10,12H2,1-4H3/t15-,16?,17?,20-/m0/s1
• InChIKey: DHKGIBVQGFVNRZ-QVUWHDNHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.358692
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.76661897
• LogD (pH = 7.4): 0.7666985
• Log P: 0.7666995
• 摩尔折射率: 113.2985 cm^3
• 极化性: 39.07145 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.26
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6