[(2S,6S)-4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 645744
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)c2c(nc3c(c2)CCC3)OC)C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1cc2CCCc2nc1OC)cccc3
• InChI: InChI=1S/C22H24N2O4/c1-27-20-16(9-14-5-4-7-18(14)23-20)21(26)24-10-17-15-6-2-3-8-19(15)28-13-22(17,11-24)12-25/h2-3,6,8-9,17,25H,4-5,7,10-13H2,1H3/t17-,22-/m1/s1
• InChIKey: JUUDSAAYYXVFGX-VGOFRKELSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• IUPAC传统名: [(2S,6S)-4-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977186
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8183331
• LogD (pH = 7.4): 1.8188583
• Log P: 1.8188651
• 摩尔折射率: 104.7356 cm^3
• 极化性: 39.926884 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.21
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 3