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

• ChemBase编号: 629112
• 分子式: C24H26N2O5
• 平均质量: 422.47364
• 单一同位素质量: 422.18417194
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1oc(cc1)C)C)C=C3)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C24H26N2O5/c1-15-3-8-18(30-15)13-25(2)22(28)20-19-9-11-24(31-19)14-26(23(29)21(20)24)17-6-4-16(5-7-17)10-12-27/h3-9,11,19-21,27H,10,12-14H2,1-2H3/t19-,20?,21?,24-/m0/s1
• InChIKey: ZOQXTVXJJGXNKF-YOTFRABOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.106811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95948946
• LogD (pH = 7.4): 0.95948863
• Log P: 0.9594895
• 摩尔折射率: 115.0688 cm^3
• 极化性: 43.734085 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: 1.58
• LOG S: -2.65
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6