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

• ChemBase编号: 451389
• 分子式: C22H21FN4O3
• 平均质量: 408.4255432
• 单一同位素质量: 408.15976877
• SMILES: C12C(C(=O)N(Cc3ncncc3)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(Cc1ccncn1)C
• InChI: InChI=1S/C22H21FN4O3/c1-26(11-16-7-9-24-13-25-16)20(28)18-17-6-8-22(30-17)12-27(21(29)19(18)22)10-14-2-4-15(23)5-3-14/h2-9,13,17-19H,10-12H2,1H3/t17-,18?,19?,22-/m0/s1
• InChIKey: OVKOUPPOLUWFKJ-HXTDOEILSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-[(4-fluorophenyl)methyl]-N-methyl-4-oxo-N-(pyrimidin-4-ylmethyl)-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-4-oxo-N-(pyrimidin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(4-fluorobenzyl)-N-methyl-1-oxo-N-(pyrimidin-4-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.348244
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54552525
• LogD (pH = 7.4): 0.54554796
• Log P: 0.5455482
• 摩尔折射率: 107.1508 cm^3
• 极化性: 40.632866 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.97
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5