N,N-dimethyl-2-[(1S,5R)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 533764
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C20H29N3O2S/c1-21(2)20(25)14-22-11-16-4-7-17(13-22)23(12-16)19(24)10-15-5-8-18(26-3)9-6-15/h5-6,8-9,16-17H,4,7,10-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: UMIDKCXCJOGMGW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-((1S*,5R*)-6-{[4-(methylthio)phenyl]acetyl}-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): -0.41247833
• LogD (pH = 7.4): 1.1476687
• Log P: 1.4152193
• 摩尔折射率: 107.3118 cm^3
• 极化性: 41.635277 Å^3
• 极化表面积: 43.86 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: 1.97
• LOG S: -3.62
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5