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

• ChemBase编号: 612929
• 分子式: C24H26N4O3
• 平均质量: 418.48824
• 单一同位素质量: 418.20049071
• SMILES: C12C(C(=O)N(Cc3nccnc3)C)[C@H]3O[C@]1(CN(C2=O)CCc1ccc(cc1)C)C=C3
• Canonical SMILES: Cc1ccc(cc1)CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C24H26N4O3/c1-16-3-5-17(6-4-16)8-12-28-15-24-9-7-19(31-24)20(21(24)23(28)30)22(29)27(2)14-18-13-25-10-11-26-18/h3-7,9-11,13,19-21H,8,12,14-15H2,1-2H3/t19-,20?,21?,24-/m0/s1
• InChIKey: LFSIAGINXWKLRJ-YOTFRABOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.375694
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6930915
• LogD (pH = 7.4): 0.6930944
• Log P: 0.6930944
• 摩尔折射率: 115.7525 cm^3
• 极化性: 44.522392 Å^3
• 极化表面积: 75.63 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: 1.43
• LOG S: -3.76
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6