(1R,7S)-N-cyclopropyl-3-(2-ethylbutyl)-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: 753393
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: C12C(C(=O)N(C3CC3)Cc3cn(nc3)C)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(C1CC1)Cc1cnn(c1)C)CC
• InChI: InChI=1S/C23H32N4O3/c1-4-15(5-2)12-26-14-23-9-8-18(30-23)19(20(23)22(26)29)21(28)27(17-6-7-17)13-16-10-24-25(3)11-16/h8-11,15,17-20H,4-7,12-14H2,1-3H3/t18-,19?,20?,23-/m0/s1
• InChIKey: NJCTUYGYCOEUGV-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-cyclopropyl-3-(2-ethylbutyl)-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)-N-cyclopropyl-3-(2-ethylbutyl)-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*)-N-cyclopropyl-2-(2-ethylbutyl)-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: 16.368034
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5471963
• LogD (pH = 7.4): 1.5472758
• Log P: 1.5472767
• 摩尔折射率: 125.2405 cm^3
• 极化性: 43.858788 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: 2.07
• LOG S: -3.34
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8