(1S,6R)-3-methyl-9-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 657939
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: n1c(CN2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c(oc1c1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C20H25N3O2S/c1-13-18(21-20(25-13)14-4-8-17(26-3)9-5-14)12-23-15-6-7-16(23)11-22(2)19(24)10-15/h4-5,8-9,15-16H,6-7,10-12H2,1-3H3/t15-,16+/m1/s1
• InChIKey: DHDGCNGHNRJMPU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.170987
• LogD (pH = 7.4): 1.6027514
• Log P: 2.4997668
• 摩尔折射率: 115.1101 cm^3
• 极化性: 41.07998 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.49
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4