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

• ChemBase编号: 724023
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: C12C(C(=O)N(Cc3n(ccn3)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1ccc(F)cc1)C=C3
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C22H23FN4O3/c1-25-10-9-24-17(25)12-26(2)20(28)18-16-7-8-22(30-16)13-27(21(29)19(18)22)11-14-3-5-15(23)6-4-14/h3-10,16,18-19H,11-13H2,1-2H3/t16-,18?,19?,22-/m0/s1
• InChIKey: KHNRSKYYGMVUJW-PJJFEIACSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-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-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-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-fluorobenzyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-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: 16.34645
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.01709476
• LogD (pH = 7.4): 0.5482781
• Log P: 0.5659592
• 摩尔折射率: 108.1872 cm^3
• 极化性: 40.99946 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: 1.04
• LOG S: -3.55
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5