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

• ChemBase编号: 393335
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CCOc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CCOc1ccccc1
• InChI: InChI=1S/C22H29N3O3/c1-16-21(17(2)28-23-16)15-24-12-18-8-9-19(14-24)25(13-18)22(26)10-11-27-20-6-4-3-5-7-20/h3-7,18-19H,8-15H2,1-2H3/t18-,19+/m0/s1
• InChIKey: DHJUKDJOYQFLEL-RBUKOAKNSA-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]-3-phenoxypropan-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]-3-phenoxypropan-1-one
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-(3-phenoxypropanoyl)-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): -0.3372561
• LogD (pH = 7.4): 1.4081837
• Log P: 2.0081358
• 摩尔折射率: 108.5881 cm^3
• 极化性: 41.6433 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: 2.61
• LOG S: -4.22
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6