N,N-dimethyl-2-[(1S,5R)-6-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 669720
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1sc(cc1)C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C17H27N3OS/c1-13-4-7-16(22-13)11-20-9-14-5-6-15(20)10-19(8-14)12-17(21)18(2)3/h4,7,14-15H,5-6,8-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: PKPRTARZLPOZCC-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.24095
• LogD (pH = 7.4): 0.38663465
• Log P: 2.0089834
• 摩尔折射率: 92.1186 cm^3
• 极化性: 35.64035 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.88
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4