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

• ChemBase编号: 574865
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1cc(c(cc1)OC)COCC)CO
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1C[C@H]2[C@](C1)(CO)COc1c2cccc1
• InChI: InChI=1S/C23H29NO4/c1-3-27-13-18-10-17(8-9-21(18)26-2)11-24-12-20-19-6-4-5-7-22(19)28-16-23(20,14-24)15-25/h4-10,20,25H,3,11-16H2,1-2H3/t20-,23-/m1/s1
• InChIKey: ARYMWDIEGFHAGG-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{[3-(ethoxymethyl)-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-(ethoxymethyl)-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-(ethoxymethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4712621
• LogD (pH = 7.4): 1.2726489
• Log P: 2.4364674
• 摩尔折射率: 110.1082 cm^3
• 极化性: 42.823917 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.52
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 7