[(2S,6S)-11-methoxy-4-[(1-propyl-1H-imidazol-2-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 685848
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: [C@@]12([C@@H](c3c(OC2)cc(cc3)OC)CN(C1)Cc1n(ccn1)CCC)CO
• Canonical SMILES: CCCn1ccnc1CN1C[C@H]2[C@](C1)(CO)COc1c2ccc(c1)OC
• InChI: InChI=1S/C20H27N3O3/c1-3-7-23-8-6-21-19(23)11-22-10-17-16-5-4-15(25-2)9-18(16)26-14-20(17,12-22)13-24/h4-6,8-9,17,24H,3,7,10-14H2,1-2H3/t17-,20-/m1/s1
• InChIKey: QCIWZAJFPJPDNE-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-11-methoxy-4-[(1-propyl-1H-imidazol-2-yl)methyl]-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-[(1-propylimidazol-2-yl)methyl]-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-[(1-propyl-1H-imidazol-2-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34691536
• LogD (pH = 7.4): 1.0478966
• Log P: 1.2615856
• 摩尔折射率: 100.2436 cm^3
• 极化性: 38.875626 Å^3
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.54
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6