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

• ChemBase编号: 703860
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1cnccc1)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(Cc1cccnc1)C
• InChI: InChI=1S/C23H22FN3O3/c1-14-10-16(24)5-6-17(14)27-13-23-8-7-18(30-23)19(20(23)22(27)29)21(28)26(2)12-15-4-3-9-25-11-15/h3-11,18-20H,12-13H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: MZHHESFUEHNOPX-VKDVSPNTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(4-fluoro-2-methylphenyl)-N-methyl-4-oxo-N-(pyridin-3-ylmethyl)-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-4-oxo-N-(pyridin-3-ylmethyl)-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-1-oxo-N-(pyridin-3-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.107392
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5445354
• LogD (pH = 7.4): 1.6158103
• Log P: 1.6168209
• 摩尔折射率: 109.058 cm^3
• 极化性: 41.406708 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.08
• LOG S: -1.3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4