1,5-dimethyl-4-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-pyrrole-2-carbonitrile

• ChemBase编号: 422992
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(n(c(c3)C#N)C)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H25N5O/c1-15-17(9-20(10-22)24(15)2)12-25-11-16-6-7-19(14-25)26(21(16)27)13-18-5-3-4-8-23-18/h3-5,8-9,16,19H,6-7,11-14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: XDVJOURQMRBZOZ-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[(1S,5R)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1,5-dimethyl-4-{[(1S*,5R*)-7-oxo-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-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): -0.6316799
• LogD (pH = 7.4): 1.0777938
• Log P: 1.5398037
• 摩尔折射率: 104.4832 cm^3
• 极化性: 39.935276 Å^3
• 极化表面积: 65.16 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: 0.79
• LOG S: -1.49
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 4