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

• ChemBase编号: 717495
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(C=C)ccc1
• Canonical SMILES: C=Cc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H29N3O/c1-4-18-6-5-7-19(10-18)12-25-13-20-8-9-21(25)14-24(11-20)15-22-16(2)23-26-17(22)3/h4-7,10,20-21H,1,8-9,11-15H2,2-3H3/t20-,21+/m0/s1
• InChIKey: SMXVMHYUFQSGIW-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-ethenylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-ethenylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(3-vinylbenzyl)-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): 0.29823926
• LogD (pH = 7.4): 1.9567703
• Log P: 3.4885004
• 摩尔折射率: 107.9543 cm^3
• 极化性: 41.127853 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.17
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5