(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 610773
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H30N4O/c1-3-27-22(10-16(2)24-27)23(28)26-14-17-8-9-20(26)15-25(13-17)21-11-18-6-4-5-7-19(18)12-21/h4-7,10,17,20-21H,3,8-9,11-15H2,1-2H3/t17-,20+/m0/s1
• InChIKey: YJMJIUFIVDIWGI-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-ethyl-5-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1-ethyl-3-methyl-1H-pyrazol-5-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): -0.60299736
• LogD (pH = 7.4): 0.9501534
• Log P: 2.637273
• 摩尔折射率: 123.2697 cm^3
• 极化性: 42.534138 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3