(1S,5R)-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 456704
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c12n(c(c(n1)C)CN1C[C@@H]3N(C[C@H](C1)CC3)Cc1ncccc1)ccs2
• Canonical SMILES: Cc1nc2n(c1CN1C[C@@H]3CC[C@H](C1)N(C3)Cc1ccccn1)ccs2
• InChI: InChI=1S/C20H25N5S/c1-15-19(25-8-9-26-20(25)22-15)14-23-10-16-5-6-18(13-23)24(11-16)12-17-4-2-3-7-21-17/h2-4,7-9,16,18H,5-6,10-14H2,1H3/t16-,18+/m0/s1
• InChIKey: UORXKNPHHTUAMQ-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.725667
• LogD (pH = 7.4): 1.1798638
• Log P: 1.7914971
• 摩尔折射率: 116.3291 cm^3
• 极化性: 40.593353 Å^3
• 极化表面积: 36.67 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: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -1.79
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4