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

• ChemBase编号: 468744
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(oc1)C)Cc1ccccc1
• Canonical SMILES: Cc1occ(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-14-20-17(13-24-14)11-21-10-16-7-8-18(12-21)22(19(16)23)9-15-5-3-2-4-6-15/h2-6,13,16,18H,7-12H2,1H3/t16-,18+/m0/s1
• InChIKey: AEEUTWKKFZGXCH-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45605868
• LogD (pH = 7.4): 1.4856324
• Log P: 1.5432135
• 摩尔折射率: 91.3859 cm^3
• 极化性: 35.51173 Å^3
• 极化表面积: 49.58 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: 1.22
• LOG S: -2.62
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4