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

• ChemBase编号: 703605
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: [C@@]12([C@H](CN(C(=O)CN3Cc4c(CC3)cccc4)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CN1CCc2c(C1)cccc2)cccc3
• InChI: InChI=1S/C23H26N2O3/c26-15-23-14-25(12-20(23)19-7-3-4-8-21(19)28-16-23)22(27)13-24-10-9-17-5-1-2-6-18(17)11-24/h1-8,20,26H,9-16H2/t20-,23-/m1/s1
• InChIKey: XQJXRMIVEIFINN-NFBKMPQASA-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]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]ethanone
• 别名: [(3aS*,9bS*)-2-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10777504
• LogD (pH = 7.4): 1.3356241
• Log P: 1.5198354
• 摩尔折射率: 108.3391 cm^3
• 极化性: 41.94018 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 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: -4.64
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3