(1R,5R)-6-(1H-indol-5-ylmethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 540592
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: N1(c2ncccn2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: c1cnc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H23N5/c1-7-22-20(23-8-1)25-13-16-2-4-18(14-25)24(12-16)11-15-3-5-19-17(10-15)6-9-21-19/h1,3,5-10,16,18,21H,2,4,11-14H2/t16-,18-/m1/s1
• InChIKey: IATWIDYBZTZLHG-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1H-indol-5-ylmethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(1H-indol-5-ylmethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(1H-indol-5-ylmethyl)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.40847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8183818
• LogD (pH = 7.4): 2.5449944
• Log P: 3.077006
• 摩尔折射率: 100.6675 cm^3
• 极化性: 39.311176 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.34
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3