1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 316043
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CSc3ccccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C)CSc1ccccc1
• InChI: InChI=1S/C21H27N3O2S/c1-15-20(16(2)26-22-15)13-23-10-17-8-9-18(12-23)24(11-17)21(25)14-27-19-6-4-3-5-7-19/h3-7,17-18H,8-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: XIGGACOPBNGBEX-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(phenylsulfanyl)ethanone
• 别名: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-[(phenylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.797743
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18552454
• LogD (pH = 7.4): 1.8501745
• Log P: 2.2456777
• 摩尔折射率: 110.332 cm^3
• 极化性: 42.16561 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.47
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5