(2R,3S,6R)-5-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 376549
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(C(=O)c2cc(n[nH]2)C2CC2)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H26N4O/c27-22(19-12-18(23-24-19)15-6-7-15)26-13-17(14-4-2-1-3-5-14)21-20(26)16-8-10-25(21)11-9-16/h1-5,12,15-17,20-21H,6-11,13H2,(H,23,24)/t17-,20-,21-/m1/s1
• InChIKey: DXLPNPVVRJHDQK-DUXKGJEZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• Acid pKa: 9.695239
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28826255
• LogD (pH = 7.4): 1.4837624
• Log P: 2.2007055
• 摩尔折射率: 105.5337 cm^3
• 极化性: 40.198544 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.48
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3