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

• ChemBase编号: 524792
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C12C(C(=O)N(Cc3n[nH]c(c3)C)C)[C@H]3O[C@]1(CN(C2=O)CCC(C)C)C=C3
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1n[nH]c(c1)C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-12(2)6-8-24-11-20-7-5-15(27-20)16(17(20)19(24)26)18(25)23(4)10-14-9-13(3)21-22-14/h5,7,9,12,15-17H,6,8,10-11H2,1-4H3,(H,21,22)/t15-,16?,17?,20-/m0/s1
• InChIKey: RTQUSRDXUNELAA-QVUWHDNHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-methyl-2-(3-methylbutyl)-N-[(5-methyl-1H-pyrazol-3-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: 14.477418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7163834
• LogD (pH = 7.4): 0.71654487
• Log P: 0.71654695
• 摩尔折射率: 102.9168 cm^3
• 极化性: 39.074093 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.78
• LOG S: -3.26
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6