(1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 788395
• 分子式: C13H20N2S
• 平均质量: 236.3763
• 单一同位素质量: 236.13471965
• SMILES: s1c(ccc1C)CN1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: Cc1ccc(s1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C13H20N2S/c1-10-2-5-13(16-10)9-15-7-6-11-3-4-12(8-15)14-11/h2,5,11-12,14H,3-4,6-9H2,1H3/t11-,12+/m1/s1
• InChIKey: DVRWZJMGNNVRCO-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-3-[(5-methylthiophen-2-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-3-[(5-methyl-2-thienyl)methyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.9585136
• LogD (pH = 7.4): -0.6444896
• Log P: 2.5227478
• 摩尔折射率: 69.0491 cm^3
• 极化性: 27.067417 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.33
• LOG S: -1.91
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2