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

• ChemBase编号: 822496
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: N1(Cc2cn(c(c2)C#N)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: N#Cc1cc(cn1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N5/c1-23-10-17(8-20(23)9-21)13-25-12-16-5-6-19(25)15-24(11-16)14-18-4-2-3-7-22-18/h2-4,7-8,10,16,19H,5-6,11-15H2,1H3/t16-,19+/m0/s1
• InChIKey: FHPWXDKWHGPTFT-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7519182
• LogD (pH = 7.4): 1.2311741
• Log P: 1.9997784
• 摩尔折射率: 99.6603 cm^3
• 极化性: 38.50073 Å^3
• 极化表面积: 48.09 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: 0.63
• LOG S: -0.14
• 极化表面积: 48.09 Å^2
• 可自由旋转的化学键: 4