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

• ChemBase编号: 849280
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H29N3OS/c1-20(2)19(23)14-21-10-16-4-7-17(13-21)22(12-16)11-15-5-8-18(24-3)9-6-15/h5-6,8-9,16-17H,4,7,10-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: HIJIXGVDQTXQAC-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-{[4-(methylsulfanyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[4-(methylthio)benzyl]-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): -0.9391723
• LogD (pH = 7.4): 0.8365911
• Log P: 2.0784583
• 摩尔折射率: 102.9313 cm^3
• 极化性: 40.120853 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: 1.92
• LOG S: -3.37
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5