4-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 853753
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(C(=O)N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1c[nH]c(=O)c2c1cccc2)cccc3
• InChI: InChI=1S/C22H20N2O4/c25-12-22-11-24(10-18(22)16-7-3-4-8-19(16)28-13-22)21(27)17-9-23-20(26)15-6-2-1-5-14(15)17/h1-9,18,25H,10-13H2,(H,23,26)/t18-,22-/m1/s1
• InChIKey: GWWMMRFHNMUPPZ-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 4-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-2H-isoquinolin-1-one
• 别名: 4-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.582345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9026366
• LogD (pH = 7.4): 0.90261257
• Log P: 0.9026379
• 摩尔折射率: 103.7792 cm^3
• 极化性: 39.47978 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -3.23
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2