(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 677021
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2n[nH]cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc[nH]n1
• InChI: InChI=1S/C19H24N4O2/c1-25-17-6-3-14(4-7-17)10-22-11-15-2-5-16(13-22)23(12-15)19(24)18-8-9-20-21-18/h3-4,6-9,15-16H,2,5,10-13H2,1H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: RJXLBRGBWPDOKS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-(1H-pyrazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 10.2994795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57673174
• LogD (pH = 7.4): 1.1922113
• Log P: 1.9452802
• 摩尔折射率: 97.1925 cm^3
• 极化性: 36.891956 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -2.06
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4