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

• ChemBase编号: 393218
• 分子式: C24H24FN3O3
• 平均质量: 421.4640632
• 单一同位素质量: 421.18016986
• SMILES: C12C(C(=O)N(Cc3ccncc3)CC)[C@H]3O[C@]1(CN(C2=O)Cc1ccc(F)cc1)C=C3
• Canonical SMILES: CCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)Cc1ccc(cc1)F)O2)Cc1ccncc1
• InChI: InChI=1S/C24H24FN3O3/c1-2-27(13-17-8-11-26-12-9-17)22(29)20-19-7-10-24(31-19)15-28(23(30)21(20)24)14-16-3-5-18(25)6-4-16/h3-12,19-21H,2,13-15H2,1H3/t19-,20?,21?,24-/m0/s1
• InChIKey: HBQAOLAULZAKSB-YOTFRABOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4171183
• LogD (pH = 7.4): 1.5251026
• Log P: 1.5267222
• 摩尔折射率: 113.6004 cm^3
• 极化性: 43.324677 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.346012

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -1.61
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6