1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 522502
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCc1c(n(nc1C)C)C)c1c(OC2)cccc1)CO
• Canonical SMILES: OC[C@@]12COc3c([C@H]2CN(C1)C(=O)CCc1c(C)nn(c1C)C)cccc3
• InChI: InChI=1S/C21H27N3O3/c1-14-16(15(2)23(3)22-14)8-9-20(26)24-10-18-17-6-4-5-7-19(17)27-13-21(18,11-24)12-25/h4-7,18,25H,8-13H2,1-3H3/t18-,21-/m1/s1
• InChIKey: RHYSUXGAQONZQY-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(2S,6S)-6-(hydroxymethyl)-8-oxa-4-azatricyclo[7.4.0.0^2,^6]trideca-1(13),9,11-trien-4-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: [(3aS*,9bS*)-2-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,2,3,9b-tetrahydrochromeno[3,4-c]pyrrol-3a(4H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.977202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.89915496
• LogD (pH = 7.4): 0.90164346
• Log P: 0.9016753
• 摩尔折射率: 114.9554 cm^3
• 极化性: 39.64156 Å^3
• 极化表面积: 67.59 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: 2.09
• LOG S: -3.68
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4