1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 497085
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: N1(C(=O)Cc2cscc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1ccsc1
• InChI: InChI=1S/C14H20N2OS/c1-15-7-12-2-3-13(15)9-16(8-12)14(17)6-11-4-5-18-10-11/h4-5,10,12-13H,2-3,6-9H2,1H3/t12-,13-/m1/s1
• InChIKey: AQZOSCBTCBILHV-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(thiophen-3-yl)ethanone
• 别名: (1R*,5R*)-6-methyl-3-(3-thienylacetyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.4425006
• LogD (pH = 7.4): 0.30522966
• Log P: 1.4490513
• 摩尔折射率: 73.9585 cm^3
• 极化性: 28.669928 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 1.81
• LOG S: -2.67
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2