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

• ChemBase编号: 435524
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N(Cc4c(onc4C)C)[C@@H](C2)CC3)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O3/c1-11-7-17(22(4)20-11)19(26)23-8-14-5-6-15(9-23)24(18(14)25)10-16-12(2)21-27-13(16)3/h7,14-15H,5-6,8-10H2,1-4H3/t14-,15+/m0/s1
• InChIKey: ITTWVRNNWZUPAQ-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-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-dimethylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-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): -0.072073355
• LogD (pH = 7.4): -0.0719127
• Log P: -0.07191065
• 摩尔折射率: 111.6427 cm^3
• 极化性: 37.16994 Å^3
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.16
• LOG S: -2.23
• 极化表面积: 84.47 Å^2
• 可自由旋转的化学键: 3