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

• ChemBase编号: 522877
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-15-18(9-20(10-22)24(15)2)13-25-11-16-3-4-19(25)14-26(12-16)21(27)17-5-7-23-8-6-17/h5-9,16,19H,3-4,11-14H2,1-2H3/t16-,19-/m1/s1
• InChIKey: IPHDQLLXFZZABJ-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1,5-dimethyl-4-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrrole-2-carbonitrile
• 别名: 4-{[(1R*,5R*)-3-isonicotinoyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8636847
• LogD (pH = 7.4): 0.88196534
• Log P: 1.4744635
• 摩尔折射率: 105.6613 cm^3
• 极化性: 39.721577 Å^3
• 极化表面积: 65.16 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: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.44
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 3