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

• ChemBase编号: 491185
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: C12C(C(=O)N(Cc3n(cnn3)CC)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(ccc1)C)C=C3
• Canonical SMILES: CCn1cnnc1CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1cccc(c1)C)O2)C
• InChI: InChI=1S/C23H27N5O3/c1-4-27-14-24-25-18(27)12-26(3)21(29)19-17-8-9-23(31-17)13-28(22(30)20(19)23)11-16-7-5-6-15(2)10-16/h5-10,14,17,19-20H,4,11-13H2,1-3H3/t17-,19?,20?,23-/m0/s1
• InChIKey: BNIXTYQVFBNZCG-AFIMQMJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.346357
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.33291644
• LogD (pH = 7.4): 0.33303344
• Log P: 0.33303493
• 摩尔折射率: 117.9768 cm^3
• 极化性: 44.028297 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 1.5
• LOG S: -3.65
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6