(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 679182
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3onc(c3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1noc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H29N3O/c1-2-19-11-22(26-23-19)15-25-13-16-7-8-20(25)14-24(12-16)21-9-17-5-3-4-6-18(17)10-21/h3-6,11,16,20-21H,2,7-10,12-15H2,1H3/t16-,20+/m0/s1
• InChIKey: XVZQLFJHVYAAMB-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-1,2-oxazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(3-ethyl-5-isoxazolyl)methyl]-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): 0.0663331
• LogD (pH = 7.4): 1.2956604
• Log P: 3.5610907
• 摩尔折射率: 105.3575 cm^3
• 极化性: 40.48057 Å^3
• 极化表面积: 32.51 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: 3.21
• LOG S: -3.5
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4