(1S,5R)-3-(1-benzofuran-2-ylmethyl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 728531
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1oc2c(c1)cccc2)Cc1c(onc1C)C
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1c(C)onc1C)CN(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H25N3O3/c1-14-20(15(2)28-23-14)13-25-18-8-7-17(22(25)26)10-24(11-18)12-19-9-16-5-3-4-6-21(16)27-19/h3-6,9,17-18H,7-8,10-13H2,1-2H3/t17-,18+/m0/s1
• InChIKey: OXDKBIHKTCGFIB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-benzofuran-2-ylmethyl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-benzofuran-2-ylmethyl)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(1-benzofuran-2-ylmethyl)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 摩尔折射率: 106.6598 cm^3
• 极化性: 41.650127 Å^3
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28041723
• LogD (pH = 7.4): 1.4819163
• Log P: 2.171387

Provided by Chembridge

• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.11