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

• ChemBase编号: 600434
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H26N4O3/c1-14-17(24-8-4-3-5-18(24)21-14)11-19(25)22-12-15-6-7-16(13-22)23(20(15)26)9-10-27-2/h3-5,8,15-16H,6-7,9-13H2,1-2H3/t15-,16+/m0/s1
• InChIKey: IEOMKEYUTJIRFM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(2-{2-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-{2-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-[(2-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): -0.920743
• LogD (pH = 7.4): -0.22602116
• Log P: -0.20022723
• 摩尔折射率: 101.9168 cm^3
• 极化性: 38.82603 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