1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 761931
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c12n(c(CC(=O)N3C[C@@H]4N(CC5CC5)C[C@H](C3)CC4)cn1)cccc2C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H28N4O/c1-15-3-2-8-25-19(10-22-21(15)25)9-20(26)24-13-17-6-7-18(14-24)23(12-17)11-16-4-5-16/h2-3,8,10,16-18H,4-7,9,11-14H2,1H3/t17-,18-/m1/s1
• InChIKey: BZLHOARVLZTCLQ-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-{2-[(1R*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-8-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3963552
• LogD (pH = 7.4): -0.26239726
• Log P: 1.6689128
• 摩尔折射率: 103.5918 cm^3
• 极化性: 39.535908 Å^3
• 极化表面积: 40.85 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: 2.63
• LOG S: -4.02
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4