(2R,3R,6R)-5-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 702989
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H30N4O/c1-3-17-12-18(24-23-17)13-26-14-20(15-4-6-19(27-2)7-5-15)22-21(26)16-8-10-25(22)11-9-16/h4-7,12,16,20-22H,3,8-11,13-14H2,1-2H3,(H,23,24)/t20-,21+,22+/m0/s1
• InChIKey: DGHWZXYAXZAPCB-BHDDXSALSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[(5-ethyl-2H-pyrazol-3-yl)methyl]-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(3-ethyl-1H-pyrazol-5-yl)methyl]-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 14.546493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77467954
• LogD (pH = 7.4): 0.7891527
• Log P: 2.7500408
• 摩尔折射率: 108.8955 cm^3
• 极化性: 42.05774 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.15
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5