(1S,5R)-6-methyl-3-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 486229
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1c(Cn2nccc2)cccc1)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C19H24N4O/c1-21-18-8-7-17(19(21)24)12-22(14-18)11-15-5-2-3-6-16(15)13-23-10-4-9-20-23/h2-6,9-10,17-18H,7-8,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: XXNJVSGYFNMCJH-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.62231165
• LogD (pH = 7.4): 1.1394931
• Log P: 1.8246455
• 摩尔折射率: 105.6614 cm^3
• 极化性: 36.337578 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.69
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4