(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 662302
• 分子式: C24H32N4
• 平均质量: 376.53768
• 单一同位素质量: 376.26269704
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(Cc3cnc(nc3)C(C)C)C[C@H](C1)CC2
• Canonical SMILES: CC(c1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H32N4/c1-17(2)24-25-11-19(12-26-24)15-27-13-18-7-8-22(27)16-28(14-18)23-9-20-5-3-4-6-21(20)10-23/h3-6,11-12,17-18,22-23H,7-10,13-16H2,1-2H3/t18-,22-/m1/s1
• InChIKey: CYIAFENVXZHEMK-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5595073
• LogD (pH = 7.4): 1.6401048
• Log P: 4.160023
• 摩尔折射率: 115.3097 cm^3
• 极化性: 44.57795 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.47
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4