(1S,5R)-6-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 507869
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(c1c(onc1)C)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1oncc1S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C15H19N5O3S/c1-11-14(7-18-23-11)24(21,22)20-9-12-3-4-13(20)10-19(8-12)15-16-5-2-6-17-15/h2,5-7,12-13H,3-4,8-10H2,1H3/t12-,13+/m0/s1
• InChIKey: LKMIQODJYQCXJO-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methyl-1,2-oxazol-4-ylsulfonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-methyl-4-isoxazolyl)sulfonyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6521844
• LogD (pH = 7.4): 0.65430987
• Log P: 0.65433705
• 摩尔折射率: 89.5813 cm^3
• 极化性: 33.855442 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.88
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 2