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

• ChemBase编号: 758769
• 分子式: C23H26N4O4
• 平均质量: 422.47694
• 单一同位素质量: 422.19540533
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1cn(nc1)C)C)C=C3)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C23H26N4O4/c1-25(12-16-11-24-26(2)13-16)21(29)19-18-7-9-23(31-18)14-27(22(30)20(19)23)17-5-3-15(4-6-17)8-10-28/h3-7,9,11,13,18-20,28H,8,10,12,14H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: XCXPVMYNRWYHKG-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[4-(2-hydroxyethyl)phenyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)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-[4-(2-hydroxyethyl)phenyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-[4-(2-hydroxyethyl)phenyl]-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: 13.106842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12746117
• LogD (pH = 7.4): 0.12753972
• Log P: 0.12754159
• 摩尔折射率: 126.4316 cm^3
• 极化性: 43.674934 Å^3
• 极化表面积: 87.9 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: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.85
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6