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

• ChemBase编号: 652116
• 分子式: C13H17ClN2OS
• 平均质量: 284.80488
• 单一同位素质量: 284.07501185
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Clc1ccc(s1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C13H17ClN2OS/c1-15-6-9-2-3-10(15)8-16(7-9)13(17)11-4-5-12(14)18-11/h4-5,9-10H,2-3,6-8H2,1H3/t9-,10-/m1/s1
• InChIKey: HZASIXCLHFQGFE-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-(5-chlorothiophene-2-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-(5-chlorothiophene-2-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[(5-chloro-2-thienyl)carbonyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.17518155
• LogD (pH = 7.4): 1.8848487
• Log P: 2.371366
• 摩尔折射率: 73.6559 cm^3
• 极化性: 28.60034 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
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 2.31
• LOG S: -3.25
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 2