[(3S,7S)-5-(5-methylpyrazine-2-carbonyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase编号: 589611
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2ncc(nc2)C)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H21N3O3/c1-13-7-21-16(8-20-13)18(24)22-9-15-10-25-17-5-3-2-4-14(17)6-19(15,11-22)12-23/h2-5,7-8,15,23H,6,9-12H2,1H3/t15-,19-/m0/s1
• InChIKey: NCDXRJPXUNLVCL-KXBFYZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.044776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13024177
• LogD (pH = 7.4): 0.13024321
• Log P: 0.13024324
• 摩尔折射率: 92.2203 cm^3
• 极化性: 35.48243 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.47
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2