(1S,5R)-3-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 596299
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12n(c(CC(=O)N3C[C@H]4C(=O)N([C@@H](C3)CC4)CCC)cn1)cccc2C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C20H26N4O2/c1-3-8-24-16-7-6-15(20(24)26)12-22(13-16)18(25)10-17-11-21-19-14(2)5-4-9-23(17)19/h4-5,9,11,15-16H,3,6-8,10,12-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: HKDWVNSRKIVNMB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3138564
• LogD (pH = 7.4): 1.0568334
• Log P: 1.1081299
• 摩尔折射率: 100.5956 cm^3
• 极化性: 38.11295 Å^3
• 极化表面积: 57.92 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.33
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4