(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 328847
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: n1c2n(nc1CN1[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C1)CC3)cccn2
• Canonical SMILES: c1ccc2c(c1)CC(C2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2n(n1)cccn2
• InChI: InChI=1S/C22H26N6/c1-2-5-18-11-20(10-17(18)4-1)26-12-16-6-7-19(14-26)27(13-16)15-21-24-22-23-8-3-9-28(22)25-21/h1-5,8-9,16,19-20H,6-7,10-15H2/t16-,19+/m0/s1
• InChIKey: XGZNLJADFLJNPJ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: 2-{[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27571455
• LogD (pH = 7.4): 0.9122635
• Log P: 3.2800856
• 摩尔折射率: 121.8772 cm^3
• 极化性: 42.079895 Å^3
• 极化表面积: 49.56 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.09
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 3