[(2S,6S)-4-cycloheptanecarbonyl-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 587668
• 分子式: C20H27NO3
• 平均质量: 329.43328
• 单一同位素质量: 329.19909373
• SMILES: N1(C(=O)C2CCCCCC2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)C1CCCCCC1)cccc3
• InChI: InChI=1S/C20H27NO3/c22-13-20-12-21(19(23)15-7-3-1-2-4-8-15)11-17(20)16-9-5-6-10-18(16)24-14-20/h5-6,9-10,15,17,22H,1-4,7-8,11-14H2/t17-,20-/m1/s1
• InChIKey: FCVAUCFOJFQBOL-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-cycloheptanecarbonyl-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-cycloheptanecarbonyl-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-(cycloheptylcarbonyl)-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): 2.422042
• LogD (pH = 7.4): 2.422046
• Log P: 2.4220462
• 摩尔折射率: 92.7911 cm^3
• 极化性: 36.42522 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -4.69
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2