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

• ChemBase编号: 790594
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)c1cn2c(n1)cccc2C
• InChI: InChI=1S/C22H25N5O/c1-16-3-2-4-21-24-20(15-26(16)21)22(28)27-13-18-5-6-19(27)14-25(12-18)11-17-7-9-23-10-8-17/h2-4,7-10,15,18-19H,5-6,11-14H2,1H3/t18-,19+/m0/s1
• InChIKey: XYSHIBBNZDVKKZ-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 5-methyl-2-{[(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): -0.6917948
• LogD (pH = 7.4): 1.0379107
• Log P: 1.56696
• 摩尔折射率: 109.9131 cm^3
• 极化性: 41.384197 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: 1.14
• LOG S: -1.61
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3