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

• ChemBase编号: 631968
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1c(CC(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c(oc1c1ccccc1)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-16-20(23-22(28-16)18-6-4-3-5-7-18)12-21(26)25-14-17-8-9-19(15-25)24(13-17)10-11-27-2/h3-7,17,19H,8-15H2,1-2H3/t17-,19-/m1/s1
• InChIKey: BJWDPVKFZXYVSF-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57289755
• LogD (pH = 7.4): 1.1967801
• Log P: 2.173707
• 摩尔折射率: 118.4849 cm^3
• 极化性: 42.413185 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.11
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6