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

• ChemBase编号: 565770
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H30N4/c1-17-21(11-24(12-25)26(17)2)15-27-13-18-7-8-22(27)16-28(14-18)23-9-19-5-3-4-6-20(19)10-23/h3-6,11,18,22-23H,7-10,13-16H2,1-2H3/t18-,22-/m1/s1
• InChIKey: FBAIRTWOUZGJHO-XMSQKQJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23151417
• LogD (pH = 7.4): 1.0621196
• Log P: 3.723857
• 摩尔折射率: 115.2239 cm^3
• 极化性: 43.981728 Å^3
• 极化表面积: 35.2 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: 0
• Log P: 3.37
• LOG S: -4.07
• 极化表面积: 35.2 Å^2
• 可自由旋转的化学键: 3