(1S,5R)-3-methyl-6-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 617424
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1sc(cc1)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(s1)C
• InChI: InChI=1S/C14H22N2S/c1-11-3-6-14(17-11)10-16-8-12-4-5-13(16)9-15(2)7-12/h3,6,12-13H,4-5,7-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: ZSSOFBQJUIDWLI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[(5-methylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-[(5-methyl-2-thienyl)methyl]-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): -2.0705414
• LogD (pH = 7.4): 0.31397864
• Log P: 2.8905904
• 摩尔折射率: 74.4184 cm^3
• 极化性: 28.911247 Å^3
• 极化表面积: 6.48 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: 2.23
• LOG S: -1.92
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2