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

• ChemBase编号: 535456
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: N1(C(=O)c2sc(cc2)C)[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C19H25N3O2S/c1-12-4-7-18(25-12)19(23)22-9-15-5-6-16(22)10-21(8-15)11-17-13(2)20-24-14(17)3/h4,7,15-16H,5-6,8-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: VPXWRKXNAYEVKP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-6-[(5-methyl-2-thienyl)carbonyl]-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): 0.5347734
• LogD (pH = 7.4): 2.2248068
• Log P: 2.6671362
• 摩尔折射率: 100.5433 cm^3
• 极化性: 37.51784 Å^3
• 极化表面积: 49.58 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: 0
• Log P: 2.19
• LOG S: -3.69
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3