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

• ChemBase编号: 499425
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1n[nH]c(=O)cc1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCc1ccc(=O)[nH]n1)cccc3
• InChI: InChI=1S/C19H21N3O4/c23-11-19-10-22(18(25)8-6-13-5-7-17(24)21-20-13)9-15(19)14-3-1-2-4-16(14)26-12-19/h1-5,7,15,23H,6,8-12H2,(H,21,24)/t15-,19-/m1/s1
• InChIKey: DEJOETYARFSXSZ-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{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}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{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}-2H-pyridazin-3-one
• 别名: 6-{3-[(3aS*,9bS*)-3a-(hydroxymethyl)-1,3a,4,9b-tetrahydrochromeno[3,4-c]pyrrol-2(3H)-yl]-3-oxopropyl}pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.502809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3847181
• LogD (pH = 7.4): -0.38501745
• Log P: -0.38471392
• 摩尔折射率: 95.6749 cm^3
• 极化性: 36.320595 Å^3
• 极化表面积: 91.23 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: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.38
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4