(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 483092
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3sc(cc3)C)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H23N3O3S/c1-11-4-7-17(26-11)19(24)21-8-14-5-6-15(9-21)22(18(14)23)10-16-12(2)20-25-13(16)3/h4,7,14-15H,5-6,8-10H2,1-3H3/t14-,15+/m0/s1
• InChIKey: CBIZMZRVLATTPS-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(5-methyl-2-thienyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0075576
• LogD (pH = 7.4): 2.0075996
• Log P: 2.0076
• 摩尔折射率: 100.2165 cm^3
• 极化性: 37.255383 Å^3
• 极化表面积: 66.65 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: 1.41
• LOG S: -3.13
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 3