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

• ChemBase编号: 693145
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3c(cc(cc3)C)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1cc(C)ccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H31N3O2/c1-15-5-7-19(22(9-15)26-4)12-25-11-18-6-8-20(25)13-24(10-18)14-21-16(2)23-27-17(21)3/h5,7,9,18,20H,6,8,10-14H2,1-4H3/t18-,20+/m0/s1
• InChIKey: SRHNLKKVMMMQRI-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(2-methoxy-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-[(2-methoxy-4-methylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(2-methoxy-4-methylbenzyl)-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): -0.14465056
• LogD (pH = 7.4): 1.5472031
• Log P: 3.1075485
• 摩尔折射率: 109.7724 cm^3
• 极化性: 41.876312 Å^3
• 极化表面积: 41.74 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.22
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5