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

• ChemBase编号: 717612
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc(oc1)C)Cc1ncccc1
• Canonical SMILES: Cc1occ(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C18H22N4O2/c1-13-20-16(12-24-13)9-21-8-14-5-6-17(11-21)22(18(14)23)10-15-4-2-3-7-19-15/h2-4,7,12,14,17H,5-6,8-11H2,1H3/t14-,17+/m0/s1
• InChIKey: HLIZOJNACRRKGY-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 88.7068 cm^3
• 极化性: 34.62434 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5276395
• LogD (pH = 7.4): 0.36811244
• Log P: 0.4070129

Provided by Chembridge

• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -1.36