(1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 792847
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(C(=O)c2cc3c(cc2)CCC3)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H24N4O/c26-20(18-7-6-16-3-1-4-17(16)11-18)25-13-15-5-8-19(25)14-24(12-15)21-22-9-2-10-23-21/h2,6-7,9-11,15,19H,1,3-5,8,12-14H2/t15-,19+/m0/s1
• InChIKey: MZZNNUYULXINQS-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,3-dihydro-1H-indene-5-carbonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,3-dihydro-1H-inden-5-ylcarbonyl)-3-(2-pyrimidinyl)-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): 3.340371
• LogD (pH = 7.4): 3.3424983
• Log P: 3.3425255
• 摩尔折射率: 102.7913 cm^3
• 极化性: 38.176666 Å^3
• 极化表面积: 49.33 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: 3.0
• LOG S: -4.3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2