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

• ChemBase编号: 390432
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c1(nc(n2c1cccc2)C)CN1[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc(c2n1cccc2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1
• InChI: InChI=1S/C20H25N5S/c1-15-22-19(20-4-2-3-7-25(15)20)12-24-9-16-5-6-18(24)11-23(8-16)10-17-13-26-14-21-17/h2-4,7,13-14,16,18H,5-6,8-12H2,1H3/t16-,18+/m0/s1
• InChIKey: BOGRSIYJNNENMV-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9595455
• LogD (pH = 7.4): 0.5945246
• Log P: 1.4392825
• 摩尔折射率: 105.9682 cm^3
• 极化性: 41.25481 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: 0.92
• LOG S: -1.66
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 4