1-{3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 623513
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: [C@@]12([C@H](CN(C(=O)CCn3c(=O)cccc3C)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCn1c(C)cccc1=O)cccc3
• InChI: InChI=1S/C21H24N2O4/c1-15-5-4-8-20(26)23(15)10-9-19(25)22-11-17-16-6-2-3-7-18(16)27-14-21(17,12-22)13-24/h2-8,17,24H,9-14H2,1H3/t17-,21-/m1/s1
• InChIKey: WHVBFCIIPFNXEW-DYESRHJHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

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): 0.24492748
• LogD (pH = 7.4): 0.24492766
• Log P: 0.24492767
• 摩尔折射率: 103.8893 cm^3
• 极化性: 39.00659 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.16
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 4