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

• ChemBase编号: 731009
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H26N4O2/c1-14-20(15(2)28-24-14)13-25-10-16-3-6-19(12-25)26(11-16)22(27)18-5-4-17-7-8-23-21(17)9-18/h4-5,7-9,16,19,23H,3,6,10-13H2,1-2H3/t16-,19+/m0/s1
• InChIKey: JDHKISHTQHKTOF-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.052603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.011880654
• LogD (pH = 7.4): 1.7041887
• Log P: 2.207156
• 摩尔折射率: 109.6836 cm^3
• 极化性: 42.265186 Å^3
• 极化表面积: 65.37 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: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.1
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3