(1S,5R)-6-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 503975
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccncc2)n2c(nc1C)cccc2
• Canonical SMILES: O=C(c1c(C)nc2n1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-16-21(26-11-3-2-4-20(26)24-16)22(28)27-14-18-5-6-19(27)15-25(13-18)12-17-7-9-23-10-8-17/h2-4,7-11,18-19H,5-6,12-15H2,1H3/t18-,19+/m0/s1
• InChIKey: RSGUGQWLDAWZKI-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-methyl-3-{[(1S*,5R*)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3171849
• LogD (pH = 7.4): 0.46204975
• Log P: 1.0329195
• 摩尔折射率: 109.6044 cm^3
• 极化性: 41.38429 Å^3
• 极化表面积: 53.74 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: 1.42
• LOG S: -1.85
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3