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

• ChemBase编号: 818007
• 分子式: C17H21NO3
• 平均质量: 287.35354
• 单一同位素质量: 287.15214354
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C/C=C/C)c1c(OC2)cccc1)CO
• Canonical SMILES: C/C=C/CC(=O)N1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C17H21NO3/c1-2-3-8-16(20)18-9-14-13-6-4-5-7-15(13)21-12-17(14,10-18)11-19/h2-7,14,19H,8-12H2,1H3/b3-2+/t14-,17-/m1/s1
• InChIKey: LLQRXJSXRSANEP-DTPTURRISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0917264
• LogD (pH = 7.4): 1.0917268
• Log P: 1.0917268
• 摩尔折射率: 81.9334 cm^3
• 极化性: 31.388153 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3