1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-(4-methoxyphenyl)propan-1-one

• ChemBase编号: 751363
• 分子式: C22H25NO4
• 平均质量: 367.4382
• 单一同位素质量: 367.17835829
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1ccc(cc1)OC)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCc1ccc(cc1)OC)cccc3
• InChI: InChI=1S/C22H25NO4/c1-26-17-9-6-16(7-10-17)8-11-21(25)23-12-19-18-4-2-3-5-20(18)27-15-22(19,13-23)14-24/h2-7,9-10,19,24H,8,11-15H2,1H3/t19-,22-/m1/s1
• InChIKey: IDJYIOBNCNXEIN-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-3-(4-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-3-(4-methoxyphenyl)propan-1-one
• 别名: [(3aS*,9bS*)-2-[3-(4-methoxyphenyl)propanoyl]-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9852122
• LogD (pH = 7.4): 1.9852124
• Log P: 1.9852124
• 摩尔折射率: 102.774 cm^3
• 极化性: 40.057613 Å^3
• 极化表面积: 59.0 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: 3.14
• LOG S: -4.56
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5