(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(thiophen-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 819109
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cscc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccsc1)C
• InChI: InChI=1S/C18H24N2O2S/c1-13(2)5-7-20-16-4-3-15(18(20)22)10-19(11-16)17(21)9-14-6-8-23-12-14/h5-6,8,12,15-16H,3-4,7,9-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: PEBXXIGUINHREP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(thiophen-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[2-(thiophen-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-(3-thienylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1507611
• LogD (pH = 7.4): 2.1507614
• Log P: 2.1507614
• 摩尔折射率: 92.7499 cm^3
• 极化性: 35.485058 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.99
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4