5-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 591749
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)c2cc(=O)[nH][nH]2)[C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH][nH]c(=O)c1
• InChI: InChI=1S/C20H24N4O3/c1-27-16-5-3-2-4-13(16)14-11-24(20(26)15-10-17(25)22-21-15)18-12-6-8-23(9-7-12)19(14)18/h2-5,10,12,14,18-19H,6-9,11H2,1H3,(H2,21,22,25)/t14-,18+,19+/m0/s1
• InChIKey: WOQZBHMTFUFMBP-GDIGMMSISA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]-1,2-dihydropyrazol-3-one
• 别名: 5-{[(3R*,3aR*,7aR*)-3-(2-methoxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 4.936202
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4717214
• LogD (pH = 7.4): -1.2611771
• Log P: -1.3996379
• 摩尔折射率: 112.074 cm^3
• 极化性: 38.727028 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.87
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 3