1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one

• ChemBase编号: 425409
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1(C(=O)CCCn2c(ncc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)CCCn1ccnc1C
• InChI: InChI=1S/C22H30N4O/c1-18-23-11-13-24(18)12-5-8-22(27)26-16-20-9-10-21(17-26)25(15-20)14-19-6-3-2-4-7-19/h2-4,6-7,11,13,20-21H,5,8-10,12,14-17H2,1H3/t20-,21-/m1/s1
• InChIKey: QJJWYPXLMGONHQ-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: (1R*,5R*)-6-benzyl-3-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): -1.9697796
• LogD (pH = 7.4): 0.5321836
• Log P: 1.9872622
• 摩尔折射率: 107.9889 cm^3
• 极化性: 41.879036 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.66
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6