2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 677845
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n12c(nc(cc1=O)CN1[C@H]3CN(Cc4ncsc4)C[C@@H](C1)CC3)cccc2
• Canonical SMILES: O=c1cc(CN2C[C@H]3CC[C@@H]2CN(C3)Cc2cscn2)nc2n1cccc2
• InChI: InChI=1S/C20H23N5OS/c26-20-7-16(22-19-3-1-2-6-25(19)20)11-24-9-15-4-5-18(24)12-23(8-15)10-17-13-27-14-21-17/h1-3,6-7,13-15,18H,4-5,8-12H2/t15-,18+/m0/s1
• InChIKey: UFHQRGDVUXAVFN-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-{[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 2-{[(1S*,5R*)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1797836
• LogD (pH = 7.4): 0.5941831
• Log P: 1.2839191
• 摩尔折射率: 109.189 cm^3
• 极化性: 40.76125 Å^3
• 极化表面积: 52.04 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: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.75
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4