(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 772122
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(c(onc1C)C)CN1C[C@@H]2N(Cc3nc4n(c3)cc(cc4)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C22H29N5O/c1-15-4-7-22-23-19(12-27(22)8-15)11-26-10-18-5-6-20(26)13-25(9-18)14-21-16(2)24-28-17(21)3/h4,7-8,12,18,20H,5-6,9-11,13-14H2,1-3H3/t18-,20+/m0/s1
• InChIKey: VHFBIBGGWWSMPB-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-({(1S*,5R*)-3-[(3,5-dimethyl-4-isoxazolyl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}methyl)-6-methylimidazo[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): -1.473608
• LogD (pH = 7.4): 0.7405161
• Log P: 2.1329951
• 摩尔折射率: 112.6654 cm^3
• 极化性: 42.313408 Å^3
• 极化表面积: 49.81 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: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: -2.62
• 极化表面积: 49.81 Å^2
• 可自由旋转的化学键: 4