1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methylphenyl)ethan-1-one

• ChemBase编号: 526389
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)Cc3c(C)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)Cc1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-15-6-4-5-7-19(15)10-22(26)25-12-18-8-9-20(25)13-24(11-18)14-21-16(2)23-27-17(21)3/h4-7,18,20H,8-14H2,1-3H3/t18-,20+/m0/s1
• InChIKey: WIWBFXUBZOSHPQ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methylphenyl)ethanone
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(2-methylphenyl)acetyl]-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): 0.2344624
• LogD (pH = 7.4): 1.9840038
• Log P: 2.6019807
• 摩尔折射率: 107.6897 cm^3
• 极化性: 40.881725 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.32
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4