(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 358768
• 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)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4O/c1-3-27-16(2)22(12-24-27)23(28)26-14-17-8-9-20(26)15-25(13-17)21-10-18-6-4-5-7-19(18)11-21/h4-7,12,17,20-21H,3,8-11,13-15H2,1-2H3/t17-,20+/m0/s1
• InChIKey: PAJQCNRCKKTCTE-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-5-methyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethyl-5-methylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1-ethyl-5-methyl-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): -0.45678312
• LogD (pH = 7.4): 1.0939832
• Log P: 2.785463
• 摩尔折射率: 123.9504 cm^3
• 极化性: 42.534298 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: 2.77
• LOG S: -4.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3