N,N-dimethyl-2-[(1S,5R)-6-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 364727
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: N1(Cc2c(Cn3nccc3)cccc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C22H31N5O/c1-24(2)22(28)17-25-12-18-8-9-21(16-25)26(13-18)14-19-6-3-4-7-20(19)15-27-11-5-10-23-27/h3-7,10-11,18,21H,8-9,12-17H2,1-2H3/t18-,21+/m0/s1
• InChIKey: VWTMXTRJZVJMCW-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6304188
• LogD (pH = 7.4): 0.07122942
• Log P: 1.6025743
• 摩尔折射率: 123.6884 cm^3
• 极化性: 43.39262 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 1.17
• LOG S: -2.98
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6