2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-5-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 609278
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(c2c(C#N)ccc(n2)C)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@@H]2[C@@](C1)(CO)Cc1c(OC2)cccc1)C
• InChI: InChI=1S/C20H21N3O2/c1-14-6-7-16(9-21)19(22-14)23-10-17-11-25-18-5-3-2-4-15(18)8-20(17,12-23)13-24/h2-7,17,24H,8,10-13H2,1H3/t17-,20-/m0/s1
• InChIKey: OACQEQJYOWNJJX-PXNSSMCTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-5-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-5-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(3aS*,10aS*)-10a-(hydroxymethyl)-3a,4,10,10a-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2(3H)-yl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.044856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2179027
• LogD (pH = 7.4): 2.2226102
• Log P: 2.2226706
• 摩尔折射率: 96.3411 cm^3
• 极化性: 36.41398 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: 2.86
• LOG S: -4.35
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2