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

• ChemBase编号: 641303
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)[C@@H]2CN(CC(=O)N3CCOCC3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1CCOCC1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H28N4O4/c1-13-17(14(2)27-20-13)11-23-16-4-3-15(19(23)25)9-21(10-16)12-18(24)22-5-7-26-8-6-22/h15-16H,3-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: WJMVEBPWSZGXCN-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.034397
• LogD (pH = 7.4): -0.826168
• Log P: -0.7323184
• 摩尔折射率: 100.1033 cm^3
• 极化性: 38.144485 Å^3
• 极化表面积: 79.12 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: 6
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.33
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 4