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

• ChemBase编号: 673908
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc([nH]c1)CCCC)Cc1c(onc1C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C21H31N5O2/c1-4-5-6-20-22-9-17(23-20)11-25-10-16-7-8-18(12-25)26(21(16)27)13-19-14(2)24-28-15(19)3/h9,16,18H,4-8,10-13H2,1-3H3,(H,22,23)/t16-,18+/m0/s1
• InChIKey: LTRMVTQAEZDWQY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(2-butyl-1H-imidazol-4-yl)methyl]-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.28663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4006969
• LogD (pH = 7.4): 1.6289349
• Log P: 1.7680022
• 摩尔折射率: 108.6434 cm^3
• 极化性: 41.392773 Å^3
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.91
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 7