[(2S,6S)-4-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-6-yl]methanol

• ChemBase编号: 506718
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@H]2[C@@](C1)(COc1c2cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)c1nn(c(c1Cl)C)C)cccc3
• InChI: InChI=1S/C18H20ClN3O3/c1-11-15(19)16(20-21(11)2)17(24)22-7-13-12-5-3-4-6-14(12)25-10-18(13,8-22)9-23/h3-6,13,23H,7-10H2,1-2H3/t13-,18-/m1/s1
• InChIKey: HBHJIHXUBYQFSW-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,6S)-4-(4-chloro-1,5-dimethyl-1H-pyrazole-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-(4-chloro-1,5-dimethylpyrazole-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-[(4-chloro-1,5-dimethyl-1H-pyrazol-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: 14.977185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3354653
• LogD (pH = 7.4): 1.335466
• Log P: 1.335466
• 摩尔折射率: 106.1443 cm^3
• 极化性: 35.960415 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.01
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 2