[(2S,6S)-4-[4-(morpholin-4-yl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 432300
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(=O)c2ccc(N3CCOCC3)cc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(cc1)N1CCOCC1)cccc3
• InChI: InChI=1S/C23H26N2O4/c26-15-23-14-25(13-20(23)19-3-1-2-4-21(19)29-16-23)22(27)17-5-7-18(8-6-17)24-9-11-28-12-10-24/h1-8,20,26H,9-16H2/t20-,23-/m1/s1
• InChIKey: YUDSNOPCHDKPSJ-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[4-(morpholin-4-yl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-[4-(morpholin-4-yl)benzoyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(4-morpholin-4-ylbenzoyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6076916
• LogD (pH = 7.4): 1.6076931
• Log P: 1.6076931
• 摩尔折射率: 111.1615 cm^3
• 极化性: 42.116127 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.06
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3