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

• ChemBase编号: 482077
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: N1(Cc2c(ccs2)C)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1sccc1C
• InChI: InChI=1S/C14H22N2S/c1-11-5-6-17-14(11)10-16-8-12-3-4-13(16)9-15(2)7-12/h5-6,12-13H,3-4,7-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: AQGTVNNZRYJKIJ-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.2962596
• LogD (pH = 7.4): 0.046912644
• Log P: 2.758151
• 摩尔折射率: 74.4033 cm^3
• 极化性: 28.907663 Å^3

Provided by Chembridge

• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -1.92