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

• ChemBase编号: 337988
• 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)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C18H25N5O2/c1-11-6-17(20-19-11)18(24)23-8-14-4-5-15(23)9-22(7-14)10-16-12(2)21-25-13(16)3/h6,14-15H,4-5,7-10H2,1-3H3,(H,19,20)/t14-,15+/m0/s1
• InChIKey: SRZYIKIBUVQWSG-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8783901
• LogD (pH = 7.4): -0.13493973
• Log P: 0.3760417
• 摩尔折射率: 96.7535 cm^3
• 极化性: 35.67464 Å^3
• 极化表面积: 78.26 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: 1
• Log P: -0.23
• LOG S: -2.82
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 3