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

• ChemBase编号: 373283
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CCCn3ncnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CCCn1ncnc1
• InChI: InChI=1S/C19H28N6O2/c1-14-18(15(2)27-22-14)11-23-8-16-5-6-17(10-23)25(9-16)19(26)4-3-7-24-13-20-12-21-24/h12-13,16-17H,3-11H2,1-2H3/t16-,17+/m0/s1
• InChIKey: HIEMXFNIJNXRHE-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3318434
• LogD (pH = 7.4): -0.56169623
• Log P: 0.19580874
• 摩尔折射率: 114.9574 cm^3
• 极化性: 38.76918 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.14
• LOG S: -3.35
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6