[(2S,6S)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 716690
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1C[C@@]2([C@@H](c3c(OC2)cccc3)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1cn(nc1c1ccccc1)C)cccc3
• InChI: InChI=1S/C23H25N3O2/c1-25-11-18(22(24-25)17-7-3-2-4-8-17)12-26-13-20-19-9-5-6-10-21(19)28-16-23(20,14-26)15-27/h2-11,20,27H,12-16H2,1H3/t20-,23-/m1/s1
• InChIKey: CJPKTSFUWDPRHV-NFBKMPQASA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-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-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(9),10,12-trien-6-yl]methanol
• 别名: [(3aS*,9bS*)-2-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.978031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38592458
• LogD (pH = 7.4): 1.2004446
• Log P: 2.8224897
• 摩尔折射率: 120.9969 cm^3
• 极化性: 43.641716 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.18
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4