[(3S,7S)-5-(2,4-dimethoxybenzoyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase编号: 587964
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: N1(C(=O)c2c(cc(cc2)OC)OC)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1ccc(cc1OC)OC
• InChI: InChI=1S/C22H25NO5/c1-26-17-7-8-18(20(9-17)27-2)21(25)23-11-16-12-28-19-6-4-3-5-15(19)10-22(16,13-23)14-24/h3-9,16,24H,10-14H2,1-2H3/t16-,22-/m0/s1
• InChIKey: GDXDQKRDERWDOH-AOMKIAJQSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,7S)-5-(2,4-dimethoxybenzoyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC传统名: [(3S,7S)-5-(2,4-dimethoxybenzoyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• 别名: [(3aS*,10aS*)-2-(2,4-dimethoxybenzoyl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.044778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.733025
• LogD (pH = 7.4): 1.7330251
• Log P: 1.7330251
• 摩尔折射率: 105.241 cm^3
• 极化性: 40.53333 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.31
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4