[(2S,6S)-4-[(2-aminopyridin-3-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-6-yl]methanol

• ChemBase编号: 567183
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: [C@@]12([C@@H](c3c(OC2)cccc3)CN(C1)Cc1c(nccc1)N)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cccnc1N)cccc3
• InChI: InChI=1S/C18H21N3O2/c19-17-13(4-3-7-20-17)8-21-9-15-14-5-1-2-6-16(14)23-12-18(15,10-21)11-22/h1-7,15,22H,8-12H2,(H2,19,20)/t15-,18-/m1/s1
• InChIKey: DQXHJFJKDVLKLB-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.97803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8729894
• LogD (pH = 7.4): -0.058775444
• Log P: 0.90941316
• 摩尔折射率: 90.1863 cm^3
• 极化性: 34.336716 Å^3
• 极化表面积: 71.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -1.47
• 极化表面积: 71.61 Å^2
• 可自由旋转的化学键: 3