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

• ChemBase编号: 343081
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2)c1c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H29N5O2/c1-4-5-19-17(8-21-22-19)20(26)25-10-15-6-7-16(25)11-24(9-15)12-18-13(2)23-27-14(18)3/h8,15-16H,4-7,9-12H2,1-3H3,(H,21,22)/t15-,16+/m0/s1
• InChIKey: YLZWAGYMOXIITB-JKSUJKDBSA-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-propyl-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-(3-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.443908
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6366055
• LogD (pH = 7.4): 1.1049433
• Log P: 1.6890527
• 摩尔折射率: 106.1039 cm^3
• 极化性: 39.343185 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.15
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 5