1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 645265
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C18H26N2O2S/c1-22-17-7-4-14(5-8-17)9-19-10-15-3-6-16(12-19)20(11-15)18(21)13-23-2/h4-5,7-8,15-16H,3,6,9-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: CUCLRGWPUAZULI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(methylsulfanyl)ethanone
• 别名: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(methylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.49656042
• LogD (pH = 7.4): 1.2720258
• Log P: 2.014646
• 摩尔折射率: 95.6868 cm^3
• 极化性: 37.43955 Å^3
• 极化表面积: 32.78 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: 2.47
• LOG S: -3.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5