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

• ChemBase编号: 663822
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: C12C(C(=O)N(Cc3ncccc3)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(Cc1ccccn1)C
• InChI: InChI=1S/C23H22FN3O3/c1-26(13-17-4-2-3-11-25-17)21(28)19-18-9-10-23(30-18)14-27(22(29)20(19)23)12-15-5-7-16(24)8-6-15/h2-11,18-20H,12-14H2,1H3/t18-,19?,20?,23-/m0/s1
• InChIKey: QZVDYSFTGPESLH-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.348246
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2336868
• LogD (pH = 7.4): 1.2511585
• Log P: 1.2513862
• 摩尔折射率: 108.3296 cm^3
• 极化性: 41.49116 Å^3
• 极化表面积: 62.74 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: 1.53
• LOG S: -2.4
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5