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

• ChemBase编号: 629121
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)CC(=O)N1CCCCC1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)CC(=O)N1CCCCC1)cccc3
• InChI: InChI=1S/C19H26N2O3/c22-13-19-12-20(11-18(23)21-8-4-1-5-9-21)10-16(19)15-6-2-3-7-17(15)24-14-19/h2-3,6-7,16,22H,1,4-5,8-14H2/t16-,19-/m1/s1
• InChIKey: NOJSHLFWLZCJPK-VQIMIIECSA-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-(piperidin-1-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-(piperidin-1-yl)ethanone
• 别名: [(3aS*,9bS*)-2-(2-oxo-2-piperidin-1-ylethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2445449
• LogD (pH = 7.4): 0.32731384
• Log P: 0.60583985
• 摩尔折射率: 92.5589 cm^3
• 极化性: 36.03711 Å^3
• 极化表面积: 53.01 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: 2.05
• LOG S: -3.36
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3