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

• ChemBase编号: 663601
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c([nH]c(c1)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)C)C#N
• Canonical SMILES: N#Cc1cc([nH]c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H25N5/c1-15-18(8-21)7-19(23-15)13-25-12-17-4-5-20(25)14-24(11-17)10-16-3-2-6-22-9-16/h2-3,6-7,9,17,20,23H,4-5,10-14H2,1H3/t17-,20+/m0/s1
• InChIKey: LSORWGQSGCPXIN-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846088
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99062526
• LogD (pH = 7.4): 0.9671362
• Log P: 1.8941917
• 摩尔折射率: 100.4355 cm^3
• 极化性: 38.503147 Å^3
• 极化表面积: 58.95 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: 1
• Log P: 1.51
• LOG S: -0.89
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4