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

• ChemBase编号: 609668
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: N1(CC(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCSc1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CCSc1ccccc1
• InChI: InChI=1S/C19H29N3OS/c1-20(2)19(23)15-21-12-16-8-9-17(14-21)22(13-16)10-11-24-18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3/t16-,17+/m0/s1
• InChIKey: SURWFFACQQOCCT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[2-(phenylsulfanyl)ethyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[2-(phenylthio)ethyl]-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): -1.1948223
• LogD (pH = 7.4): 0.5376081
• Log P: 1.8960207
• 摩尔折射率: 102.6109 cm^3
• 极化性: 40.126476 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.82
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6