(1R,5R)-N,N-dimethyl-6-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 565087
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(c(CC(=O)N3[C@H]4CN(C(=O)N(C)C)C[C@@H](C3)CC4)cn1)cccc2C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C20H27N5O2/c1-14-5-4-8-24-17(10-21-19(14)24)9-18(26)25-12-15-6-7-16(25)13-23(11-15)20(27)22(2)3/h4-5,8,10,15-16H,6-7,9,11-13H2,1-3H3/t15-,16+/m0/s1
• InChIKey: SZAWAXWSRPWXFQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5652365
• LogD (pH = 7.4): 0.17774016
• Log P: 0.2290364
• 摩尔折射率: 104.3911 cm^3
• 极化性: 39.25771 Å^3
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.26
• 极化表面积: 61.16 Å^2
• 可自由旋转的化学键: 2