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

• ChemBase编号: 365110
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)CCC(C)C)C=C3)C(=O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: CC(CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCCn1nc(cc1C)C)C)C
• InChI: InChI=1S/C23H34N4O3/c1-15(2)8-12-26-14-23-9-7-18(30-23)19(20(23)22(26)29)21(28)25(5)10-6-11-27-17(4)13-16(3)24-27/h7,9,13,15,18-20H,6,8,10-12,14H2,1-5H3/t18-,19?,20?,23-/m0/s1
• InChIKey: BWBOEBCZDIOUEK-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-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-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(3-methylbutyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.386286
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0242692
• LogD (pH = 7.4): 1.0272901
• Log P: 1.0273288
• 摩尔折射率: 127.5883 cm^3
• 极化性: 44.506935 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.56
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8