[(2S,6S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 822678
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1cc2c(OCCO2)cc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccc2c(c1)OCCO2)cccc3
• InChI: InChI=1S/C21H23NO4/c23-13-21-12-22(10-15-5-6-19-20(9-15)25-8-7-24-19)11-17(21)16-3-1-2-4-18(16)26-14-21/h1-6,9,17,23H,7-8,10-14H2/t17-,21-/m1/s1
• InChIKey: NWZGDVCRJIMERM-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.97803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.916223
• LogD (pH = 7.4): 0.84887505
• Log P: 1.8746866
• 摩尔折射率: 98.2867 cm^3
• 极化性: 38.403637 Å^3
• 极化表面积: 51.16 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: 2.45
• LOG S: -2.86
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 3