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

• ChemBase编号: 369767
• 分子式: C17H26N2S
• 平均质量: 290.46674
• 单一同位素质量: 290.18166984
• SMILES: s1c(ccc1CN1C[C@@H]2CN[C@H](C1)CC2)C1CCCC1
• Canonical SMILES: C1CCC(C1)c1ccc(s1)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C17H26N2S/c1-2-4-14(3-1)17-8-7-16(20-17)12-19-10-13-5-6-15(11-19)18-9-13/h7-8,13-15,18H,1-6,9-12H2/t13-,15-/m0/s1
• InChIKey: KFFMSPHEUQOQHL-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S)-3-[(5-cyclopentylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5S)-3-[(5-cyclopentylthiophen-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5S*)-3-[(5-cyclopentyl-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: 1
• LogD (pH = 5.5): -0.6300726
• LogD (pH = 7.4): 1.0941211
• Log P: 3.6645417
• 摩尔折射率: 85.5191 cm^3
• 极化性: 33.710213 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.74
• LOG S: -3.5
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3