[(2S,6S)-4-[(5-chloro-3-ethyl-1-methyl-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: 697780
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@]2([C@@H](c3c(OC2)cccc3)C1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)Cc1c(CC)nn(c1Cl)C)cccc3
• InChI: InChI=1S/C19H24ClN3O2/c1-3-16-14(18(20)22(2)21-16)8-23-9-15-13-6-4-5-7-17(13)25-12-19(15,10-23)11-24/h4-7,15,24H,3,8-12H2,1-2H3/t15-,19-/m1/s1
• InChIKey: NYVBEKWJXAPRLK-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-[(5-chloro-3-ethyl-1-methyl-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-[(5-chloro-3-ethyl-1-methylpyrazol-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-[(5-chloro-3-ethyl-1-methyl-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: 14.97803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.36541
• LogD (pH = 7.4): 1.3719382
• Log P: 1.9403754
• 摩尔折射率: 110.257 cm^3
• 极化性: 38.184113 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: 2.62
• LOG S: -3.07
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4