N,N-dimethyl-2-[(1S,5R)-6-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 689452
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C20H27N5O2/c1-14-5-4-6-18-21-17(12-24(14)18)20(27)25-10-15-7-8-16(25)11-23(9-15)13-19(26)22(2)3/h4-6,12,15-16H,7-11,13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: JKVQSTBLQMBOHU-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3912494
• LogD (pH = 7.4): 0.015031824
• Log P: 0.17855206
• 摩尔折射率: 105.1576 cm^3
• 极化性: 39.439026 Å^3
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -2.31
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 3