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

• ChemBase编号: 486741
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H25N5O2/c1-12-17(13(2)25-20-12)11-22-7-14-4-5-16(10-22)23(8-14)18(24)15-6-19-21(3)9-15/h6,9,14,16H,4-5,7-8,10-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: PISZVQNYNUNDDS-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1-methyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1-methylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7879264
• LogD (pH = 7.4): -0.04670331
• Log P: 0.53625405
• 摩尔折射率: 107.5005 cm^3
• 极化性: 35.672554 Å^3
• 极化表面积: 67.4 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: -0.22
• LOG S: -2.83
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 3