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

• ChemBase编号: 861793
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc2c(o1)ccc(c2)C)N1C[C@H]2C(=O)N(Cc3c(onc3C)C)[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H24N4O3/c1-12-4-7-19-18(8-12)22-21(27-19)24-9-15-5-6-16(10-24)25(20(15)26)11-17-13(2)23-28-14(17)3/h4,7-8,15-16H,5-6,9-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: QFKSCGHFJOUKTQ-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-(5-methyl-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-methyl-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-(5-methyl-1,3-benzoxazol-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8031487
• LogD (pH = 7.4): 2.8031998
• Log P: 2.8032005
• 摩尔折射率: 105.0067 cm^3
• 极化性: 40.313656 Å^3
• 极化表面积: 75.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.33
• 极化表面积: 75.61 Å^2