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

• ChemBase编号: 447001
• 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)CCc3sccc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)CCc1cccs1
• InChI: InChI=1S/C18H24N2O2S/c21-17(8-7-16-2-1-9-23-16)19-11-14-5-6-15(12-19)20(18(14)22)10-13-3-4-13/h1-2,9,13-15H,3-8,10-12H2/t14-,15+/m0/s1
• InChIKey: RMXBIOGMGXTRPG-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(thiophen-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-[3-(thiophen-2-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[3-(2-thienyl)propanoyl]-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): 2.1471
• LogD (pH = 7.4): 2.1471007
• Log P: 2.1471007
• 摩尔折射率: 90.1128 cm^3
• 极化性: 35.01035 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.54
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5