(1S,5R)-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 535256
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c12nc(cn1ccc(c2)C)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H25N5S/c1-15-4-5-24-10-17(22-20(24)6-15)11-25-8-16-2-3-19(25)12-23(7-16)9-18-13-26-14-21-18/h4-6,10,13-14,16,19H,2-3,7-9,11-12H2,1H3/t16-,19+/m0/s1
• InChIKey: BIUBLAWZOHEXSI-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 7-methyl-2-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34371954
• LogD (pH = 7.4): 1.666849
• Log P: 2.177783
• 摩尔折射率: 106.1684 cm^3
• 极化性: 40.58134 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: 1.38
• LOG S: -2.05
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4