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

• ChemBase编号: 780649
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1n[nH]c(c1)C)C)C=C3)c1c(cc(cc1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C22H23FN4O3/c1-12-8-14(23)4-5-16(12)27-11-22-7-6-17(30-22)18(19(22)21(27)29)20(28)26(3)10-15-9-13(2)24-25-15/h4-9,17-19H,10-11H2,1-3H3,(H,24,25)/t17-,18?,19?,22-/m0/s1
• InChIKey: BXGPSECAFDGJII-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(4-fluoro-2-methylphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-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)-3-(4-fluoro-2-methylphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(4-fluoro-2-methylphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-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: 13.089452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4195471
• LogD (pH = 7.4): 1.4197077
• Log P: 1.4197106
• 摩尔折射率: 109.5298 cm^3
• 极化性: 40.91204 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.77
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4