2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 419521
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CC(=O)N1CCOCC1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CC(=O)N1CCOCC1)cccc3
• InChI: InChI=1S/C18H24N2O4/c21-12-18-11-19(10-17(22)20-5-7-23-8-6-20)9-15(18)14-3-1-2-4-16(14)24-13-18/h1-4,15,21H,5-13H2/t15-,18-/m1/s1
• InChIKey: SGYUFZCCVZQXTC-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-1-(morpholin-4-yl)ethanone
• 别名: [(3aS*,9bS*)-2-(2-morpholin-4-yl-2-oxoethyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.215734
• LogD (pH = 7.4): -0.6965577
• Log P: -0.46302673
• 摩尔折射率: 89.4914 cm^3
• 极化性: 34.90861 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.47
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 3