[(2S,6S)-4-(1-ethylpiperidin-4-yl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 672176
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: [C@@]12([C@H](CN(C1)C1CCN(CC1)CC)c1c(OC2)cccc1)CO
• Canonical SMILES: CCN1CCC(CC1)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C19H28N2O2/c1-2-20-9-7-15(8-10-20)21-11-17-16-5-3-4-6-18(16)23-14-19(17,12-21)13-22/h3-6,15,17,22H,2,7-14H2,1H3/t17-,19-/m1/s1
• InChIKey: SKNBMRSFEYNNQX-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.978048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.3397613
• LogD (pH = 7.4): -2.1725972
• Log P: 1.020695
• 摩尔折射率: 92.9164 cm^3
• 极化性: 36.355865 Å^3
• 极化表面积: 35.94 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: 2.46
• LOG S: -2.6
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 3