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

• ChemBase编号: 414826
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: N1(C(=O)c2[nH]ccc2)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]ccc1)C
• InChI: InChI=1S/C18H24N4O2/c1-12-16(13(2)24-20-12)11-21-8-14-5-6-15(10-21)22(9-14)18(23)17-4-3-7-19-17/h3-4,7,14-15,19H,5-6,8-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: VCYNHXPGJTYHNV-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-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-(1H-pyrrol-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.752588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3146597
• LogD (pH = 7.4): 0.44379264
• Log P: 1.1082792
• 摩尔折射率: 93.2334 cm^3
• 极化性: 34.789703 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: -0.43
• LOG S: -2.54
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 3