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

• ChemBase编号: 401204
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)CC#CCC)CO
• Canonical SMILES: CCC#CCN1C[C@H]2[C@](C1)(CO)COc1c2ccc(c1)OC
• InChI: InChI=1S/C18H23NO3/c1-3-4-5-8-19-10-16-15-7-6-14(21-2)9-17(15)22-13-18(16,11-19)12-20/h6-7,9,16,20H,3,8,10-13H2,1-2H3/t16-,18-/m1/s1
• InChIKey: IUAPFMBAPUZLMS-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-(pent-2-yn-1-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)-11-methoxy-4-(pent-2-yn-1-yl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-7-methoxy-2-pent-2-yn-1-yl-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17880724
• LogD (pH = 7.4): 1.5222954
• Log P: 1.9884914
• 摩尔折射率: 86.8619 cm^3
• 极化性: 33.28966 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -2.56
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5