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

• ChemBase编号: 684972
• 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(CCc1ncccc1)C)C=C3)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H22FN3O3/c1-26(13-10-16-4-2-3-12-25-16)21(28)19-18-9-11-23(30-18)14-27(22(29)20(19)23)17-7-5-15(24)6-8-17/h2-9,11-12,18-20H,10,13-14H2,1H3/t18-,19?,20?,23-/m0/s1
• InChIKey: XLICRPYYAXENDP-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.108647
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3779109
• LogD (pH = 7.4): 1.421299
• Log P: 1.4218842
• 摩尔折射率: 108.194 cm^3
• 极化性: 41.48302 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: 2.04
• LOG S: -1.25
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5