(1R,5R)-6-methyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 542178
• 分子式: C14H20N2OS
• 平均质量: 264.3864
• 单一同位素质量: 264.12963427
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(s1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C14H20N2OS/c1-10-3-6-13(18-10)14(17)16-8-11-4-5-12(9-16)15(2)7-11/h3,6,11-12H,4-5,7-9H2,1-2H3/t11-,12-/m1/s1
• InChIKey: FQHCDRMVAXEYHD-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-methyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-methyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-methyl-3-[(5-methyl-2-thienyl)carbonyl]-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): -0.12352733
• LogD (pH = 7.4): 1.626575
• Log P: 2.2471862
• 摩尔折射率: 74.7475 cm^3
• 极化性: 28.3959 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.77
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1