[(2S,6S)-4-[(3-chloro-4-methoxyphenyl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 669763
• 分子式: C20H22ClNO3
• 平均质量: 359.84658
• 单一同位素质量: 359.12882125
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1cc(c(cc1)OC)Cl)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1ccc(c(c1)Cl)OC)cccc3
• InChI: InChI=1S/C20H22ClNO3/c1-24-19-7-6-14(8-17(19)21)9-22-10-16-15-4-2-3-5-18(15)25-13-20(16,11-22)12-23/h2-8,16,23H,9-13H2,1H3/t16-,20-/m1/s1
• InChIKey: BVOJMQAGBYAEMR-OXQOHEQNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.97803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40161937
• LogD (pH = 7.4): 2.1575966
• Log P: 2.8079274
• 摩尔折射率: 98.5973 cm^3
• 极化性: 38.499184 Å^3
• 极化表面积: 41.93 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: 3.25
• LOG S: -3.59
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 4