2-[(1S,5R)-6-[(5-cyclopentylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 605591
• 分子式: C21H33N3OS
• 平均质量: 375.57122
• 单一同位素质量: 375.23443369
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1sc(cc1)C1CCCC1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C21H33N3OS/c1-22(2)21(25)15-23-11-16-7-8-18(13-23)24(12-16)14-19-9-10-20(26-19)17-5-3-4-6-17/h9-10,16-18H,3-8,11-15H2,1-2H3/t16-,18+/m0/s1
• InChIKey: LVLJIFSBNMEIFC-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(5-cyclopentylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(5-cyclopentylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(5-cyclopentyl-2-thienyl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.013015478
• LogD (pH = 7.4): 1.7134707
• Log P: 3.1659825
• 摩尔折射率: 108.514 cm^3
• 极化性: 42.277622 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.56
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5