3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase编号: 404143
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(c2c(oc1C)CCCC2=O)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1c(C)oc2c1C(=O)CCC2)cccc3
• InChI: InChI=1S/C22H23NO5/c1-13-19(20-16(25)6-4-8-18(20)28-13)21(26)23-9-15-14-5-2-3-7-17(14)27-12-22(15,10-23)11-24/h2-3,5,7,15,24H,4,6,8-12H2,1H3/t15-,22-/m1/s1
• InChIKey: XZSAZDZNPQRMKO-IVZQSRNASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-2-methyl-4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC传统名: 3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-2-methyl-6,7-dihydro-5H-1-benzofuran-4-one
• 别名: 3-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}-2-methyl-6,7-dihydro-1-benzofuran-4(5H)-one

理论计算性质

JChem

• Acid pKa: 14.734651
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.129929
• LogD (pH = 7.4): 1.1299291
• Log P: 1.1299291
• 摩尔折射率: 103.6217 cm^3
• 极化性: 39.01285 Å^3
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.53
• 极化表面积: 79.98 Å^2
• 可自由旋转的化学键: 2