(1R,5R)-6-(cyclobutylmethyl)-3-(1-phenyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 747783
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H28N4O/c27-22(19-11-23-26(15-19)20-7-2-1-3-8-20)25-14-18-9-10-21(16-25)24(13-18)12-17-5-4-6-17/h1-3,7-8,11,15,17-18,21H,4-6,9-10,12-14,16H2/t18-,21-/m1/s1
• InChIKey: PXDYWRAZXJODLK-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(1-phenyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(1-phenylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.26493222
• LogD (pH = 7.4): 1.2588564
• Log P: 2.9994085
• 摩尔折射率: 107.706 cm^3
• 极化性: 41.688995 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.35
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4