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

• ChemBase编号: 555238
• 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)CC1CCC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1)Cc1ccsc1
• InChI: InChI=1S/C18H24N2O2S/c21-17(8-14-6-7-23-12-14)19-10-15-4-5-16(11-19)20(18(15)22)9-13-2-1-3-13/h6-7,12-13,15-16H,1-5,8-11H2/t15-,16+/m0/s1
• InChIKey: JQLINDCCJJTSSL-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(thiophen-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(thiophen-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-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): 2.0146606
• LogD (pH = 7.4): 2.0146613
• Log P: 2.0146613
• 摩尔折射率: 90.1747 cm^3
• 极化性: 35.008034 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: 2.29
• LOG S: -3.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4