(1S,5R)-3-methyl-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 730696
• 分子式: C17H28N2S
• 平均质量: 292.48262
• 单一同位素质量: 292.19731991
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C)Cc1sc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(s1)CN1C[C@H]2CC[C@@H]1CN(C2)C)C
• InChI: InChI=1S/C17H28N2S/c1-13(2)8-16-6-7-17(20-16)12-19-10-14-4-5-15(19)11-18(3)9-14/h6-7,13-15H,4-5,8-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: OUBIMNRNAKMCKY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-isobutyl-2-thienyl)methyl]-3-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): -0.8132174
• LogD (pH = 7.4): 1.5787154
• Log P: 4.0667467
• 摩尔折射率: 88.092 cm^3
• 极化性: 34.444576 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.43
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4