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

• ChemBase编号: 495559
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12n(c(CC(=O)N3C[C@H]4C(=O)N([C@@H](C3)CC4)CCOC)cn1)cccc2C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C20H26N4O3/c1-14-4-3-7-23-17(11-21-19(14)23)10-18(25)22-12-15-5-6-16(13-22)24(20(15)26)8-9-27-2/h3-4,7,11,15-16H,5-6,8-10,12-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: AASNMUKHCBKUAO-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61244935
• LogD (pH = 7.4): 0.13052756
• Log P: 0.18182398
• 摩尔折射率: 102.3665 cm^3
• 极化性: 38.82432 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.55
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5