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

• ChemBase编号: 531843
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: [C@@]12([C@H](CN(C1)C(=O)COc1cc(ccc1)C)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)COc1cccc(c1)C)cccc3
• InChI: InChI=1S/C21H23NO4/c1-15-5-4-6-16(9-15)25-11-20(24)22-10-18-17-7-2-3-8-19(17)26-14-21(18,12-22)13-23/h2-9,18,23H,10-14H2,1H3/t18-,21-/m1/s1
• InChIKey: GCAKJIZQBPFURE-WIYYLYMNSA-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-(3-methylphenoxy)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-(3-methylphenoxy)ethanone
• 别名: [(3aS*,9bS*)-2-[(3-methylphenoxy)acetyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.966347
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8943002
• LogD (pH = 7.4): 1.8943002
• Log P: 1.8943002
• 摩尔折射率: 97.9912 cm^3
• 极化性: 38.142963 Å^3
• 极化表面积: 59.0 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: 2.8
• LOG S: -4.17
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4