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

• ChemBase编号: 509033
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)c2[nH]nc(c2)C)[C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-13-11-17(22-21-13)20(25)24-12-16(14-5-3-2-4-6-14)19-18(24)15-7-9-23(19)10-8-15/h2-6,11,15-16,18-19H,7-10,12H2,1H3,(H,21,22)/t16-,18-,19-/m1/s1
• InChIKey: PNNRGWFSZIRRBQ-BHIYHBOVSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-(3-methyl-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-methyl-2H-pyrazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-5-[(3-methyl-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: 9.851285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.070738
• LogD (pH = 7.4): 0.7020185
• Log P: 1.443516
• 摩尔折射率: 98.1345 cm^3
• 极化性: 37.244564 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.79
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2