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

• ChemBase编号: 828893
• 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)CC3CCN(CC3)CCC)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C22H32N2O3/c1-2-9-23-10-7-17(8-11-23)12-21(26)24-13-19-18-5-3-4-6-20(18)27-16-22(19,14-24)15-25/h3-6,17,19,25H,2,7-16H2,1H3/t19-,22-/m1/s1
• InChIKey: QQDQYLYWOVZVFH-DENIHFKCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9219974
• LogD (pH = 7.4): -0.52390283
• Log P: 1.4185328
• 摩尔折射率: 106.5619 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5