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

• ChemBase编号: 499294
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccc(cc2)OC)n[nH]c2c1CCC2
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C22H28N4O2/c1-28-18-9-6-15(7-10-18)11-25-12-16-5-8-17(14-25)26(13-16)22(27)21-19-3-2-4-20(19)23-24-21/h6-7,9-10,16-17H,2-5,8,11-14H2,1H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: WOZGRZJWBNVDCC-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.922732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.377925
• LogD (pH = 7.4): 2.1221447
• Log P: 2.7170594
• 摩尔折射率: 110.1052 cm^3
• 极化性: 41.529568 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: 1.56
• LOG S: -3.31
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4