3-chloro-5-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-triene-4-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 593833
• 分子式: C18H17ClN2O4
• 平均质量: 360.79158
• 单一同位素质量: 360.08768471
• SMILES: c1(C(=O)N2C[C@H]3[C@@](C2)(COc2c3cccc2)CO)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl)cccc3
• InChI: InChI=1S/C18H17ClN2O4/c19-14-5-11(6-20-16(14)23)17(24)21-7-13-12-3-1-2-4-15(12)25-10-18(13,8-21)9-22/h1-6,13,22H,7-10H2,(H,20,23)/t13-,18-/m1/s1
• InChIKey: ICEKOSJQNTWZEP-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-triene-4-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.242672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19995138
• LogD (pH = 7.4): 0.19453867
• Log P: 0.20002237
• 摩尔折射率: 93.18 cm^3
• 极化性: 35.38466 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: -0.01
• LOG S: -3.13
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2