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

• ChemBase编号: 708937
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: [C@@]12([C@H](CN(C(=O)CCN3CCCCCCC3)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCN1CCCCCCC1)cccc3
• InChI: InChI=1S/C22H32N2O3/c25-16-22-15-24(14-19(22)18-8-4-5-9-20(18)27-17-22)21(26)10-13-23-11-6-2-1-3-7-12-23/h4-5,8-9,19,25H,1-3,6-7,10-17H2/t19-,22-/m1/s1
• InChIKey: QATSMHYRDPHNFS-DENIHFKCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7292588
• LogD (pH = 7.4): -0.83117443
• Log P: 1.73199
• 摩尔折射率: 106.4603 cm^3
• 极化性: 41.63485 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.94
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4