6-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]pyridine-2-carbonitrile

• ChemBase编号: 553803
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: [C@@]12([C@H](CN(c3nc(C#N)ccc3)C1)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)c1cccc(n1)C#N)cccc3
• InChI: InChI=1S/C18H17N3O2/c19-8-13-4-3-7-17(20-13)21-9-15-14-5-1-2-6-16(14)23-12-18(15,10-21)11-22/h1-7,15,22H,9-12H2/t15-,18-/m1/s1
• InChIKey: USZOSMDPZAWIRR-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1466339
• LogD (pH = 7.4): 2.146929
• Log P: 2.1469328
• 摩尔折射率: 86.7214 cm^3
• 极化性: 32.811954 Å^3
• 极化表面积: 69.38 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: 1
• Log P: 1.87
• LOG S: -3.3
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2