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

• ChemBase编号: 575646
• 分子式: C23H24N2O5
• 平均质量: 408.44706
• 单一同位素质量: 408.16852188
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1cocc1)C)C=C3)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C23H24N2O5/c1-24(12-16-8-11-29-13-16)21(27)19-18-6-9-23(30-18)14-25(22(28)20(19)23)17-4-2-15(3-5-17)7-10-26/h2-6,8-9,11,13,18-20,26H,7,10,12,14H2,1H3/t18-,19?,20?,23-/m0/s1
• InChIKey: KMRSBFCYEPWJMN-VKDVSPNTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.106842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.839927
• LogD (pH = 7.4): 0.8399262
• Log P: 0.8399271
• 摩尔折射率: 110.0416 cm^3
• 极化性: 41.972466 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.4
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6