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

• ChemBase编号: 583619
• 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(CCCn1nccc1)C)C=C3)C(C)(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2)N(CCCn1cccn1)C
• InChI: InChI=1S/C20H28N4O3/c1-19(2,3)24-13-20-8-7-14(27-20)15(16(20)18(24)26)17(25)22(4)10-6-12-23-11-5-9-21-23/h5,7-9,11,14-16H,6,10,12-13H2,1-4H3/t14-,15?,16?,20-/m0/s1
• InChIKey: DRBWCEROXLXCPB-LJRKYQKZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.348417
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13930255
• LogD (pH = 7.4): 0.13943712
• Log P: 0.13943884
• 摩尔折射率: 113.2305 cm^3
• 极化性: 39.15324 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: 1.2
• LOG S: -3.18
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6