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

• ChemBase编号: 730354
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cn3nccc3C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)Cn1nccc1C
• InChI: InChI=1S/C19H25N5O3/c1-12-6-7-20-24(12)11-18(25)22-8-15-4-5-16(9-22)23(19(15)26)10-17-13(2)21-27-14(17)3/h6-7,15-16H,4-5,8-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: DVXWXGNYYOMMAV-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-(5-methyl-1H-pyrazol-1-yl)acetyl]-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-(5-methylpyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10368558
• LogD (pH = 7.4): -0.10332482
• Log P: -0.10332022
• 摩尔折射率: 111.1518 cm^3
• 极化性: 37.44806 Å^3
• 极化表面积: 84.47 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: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.32
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 4