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

• ChemBase编号: 845274
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(CCn1nccc1)C)C=C3)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(c(c1)C)C)O2)N(CCn1cccn1)C
• InChI: InChI=1S/C23H26N4O3/c1-15-5-6-17(13-16(15)2)27-14-23-8-7-18(30-23)19(20(23)22(27)29)21(28)25(3)11-12-26-10-4-9-24-26/h4-10,13,18-20H,11-12,14H2,1-3H3/t18-,19?,20?,23-/m0/s1
• InChIKey: FUIXIQDWTXWBDN-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108496
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.710188
• LogD (pH = 7.4): 1.7103182
• Log P: 1.7103207
• 摩尔折射率: 124.4195 cm^3
• 极化性: 43.04082 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.67
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5