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

• ChemBase编号: 588821
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(C(=O)CCSC)C[C@H](C1)CC2
• Canonical SMILES: CSCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H27N3O2S/c1-12-16(13(2)22-18-12)11-19-8-14-4-5-15(10-19)20(9-14)17(21)6-7-23-3/h14-15H,4-11H2,1-3H3/t14-,15+/m0/s1
• InChIKey: MRQFJDUVFBHDQF-LSDHHAIUSA-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]-3-(methylsulfanyl)propan-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]-3-(methylsulfanyl)propan-1-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[3-(methylthio)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2150439
• LogD (pH = 7.4): 0.55486107
• Log P: 1.3123628
• 摩尔折射率: 95.0078 cm^3
• 极化性: 36.27986 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: 1.55
• LOG S: -2.98
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5