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

• ChemBase编号: 500924
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)c1c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H30N4O2/c1-3-4-21-20(11-23-24-21)22(27)26-14-17-5-8-18(26)15-25(13-17)12-16-6-9-19(28-2)10-7-16/h6-7,9-11,17-18H,3-5,8,12-15H2,1-2H3,(H,23,24)/t17-,18+/m0/s1
• InChIKey: HJUKZKAPBVDITF-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.44401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25578904
• LogD (pH = 7.4): 2.028791
• Log P: 2.8359046
• 摩尔折射率: 111.3839 cm^3
• 极化性: 42.329178 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.2
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6