1,5-dimethyl-4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 400540
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H24N6/c1-14-16(8-18(9-20)23(14)2)12-24-10-15-4-5-17(24)13-25(11-15)19-21-6-3-7-22-19/h3,6-8,15,17H,4-5,10-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: ZHPFXCPYNZYRKK-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

Provided by Chembridge

• 极化表面积: 60.98 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.84

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07855442
• LogD (pH = 7.4): 1.7834023
• Log P: 2.257463
• 摩尔折射率: 99.9853 cm^3
• 极化性: 37.13644 Å^3
• 极化表面积: 60.98 Å^2