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: 768419
• 分子式: C18H18N2O4
• 平均质量: 326.34652
• 单一同位素质量: 326.12665707
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1ccc(=O)[nH]c1)cccc3
• InChI: InChI=1S/C18H18N2O4/c21-10-18-9-20(17(23)12-5-6-16(22)19-7-12)8-14(18)13-3-1-2-4-15(13)24-11-18/h1-7,14,21H,8-11H2,(H,19,22)/t14-,18-/m1/s1
• InChIKey: KKXLNFMJFNIBDZ-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: 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: 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: 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: 10.5871315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46076787
• LogD (pH = 7.4): -0.4610133
• Log P: -0.46076328
• 摩尔折射率: 88.3887 cm^3
• 极化性: 33.49781 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: -0.21
• LOG S: -2.71
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2