(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 451422
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cc(no1)C(C)C
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C22H31N3O2/c1-16(2)22-10-21(27-23-22)15-25-13-18-4-7-19(25)14-24(12-18)11-17-5-8-20(26-3)9-6-17/h5-6,8-10,16,18-19H,4,7,11-15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: VOXWZJOBUTVTSP-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isopropylisoxazol-5-yl)methyl]-3-(4-methoxybenzyl)-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): 0.31760135
• LogD (pH = 7.4): 2.45373
• Log P: 3.558089
• 摩尔折射率: 108.6604 cm^3
• 极化性: 42.031933 Å^3
• 极化表面积: 41.74 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: 2.68
• LOG S: -3.17
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 6