5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

• ChemBase编号: 365835
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: C(=O)(c1n(cc(c1)C#N)C)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)N1[C@H]2CCNC[C@@H]1CC2)C
• InChI: InChI=1S/C14H18N4O/c1-17-9-10(7-15)6-13(17)14(19)18-11-2-3-12(18)8-16-5-4-11/h6,9,11-12,16H,2-5,8H2,1H3/t11-,12+/m1/s1
• InChIKey: GZWGGJPXKHOKRM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1-methyl-1H-pyrrole-3-carbonitrile
• IUPAC传统名: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1-methylpyrrole-3-carbonitrile
• 别名: 5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]-1-methyl-1H-pyrrole-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5267942
• LogD (pH = 7.4): -0.92928594
• Log P: 0.40025872
• 摩尔折射率: 72.6866 cm^3
• 极化性: 27.435438 Å^3
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -1.06
• LOG S: -1.75
• 极化表面积: 61.06 Å^2
• 可自由旋转的化学键: 1