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

• ChemBase编号: 692059
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(Cc3cn(c(c3)C#N)CC)C[C@H](C1)CC2
• Canonical SMILES: N#Cc1cc(cn1CC)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C21H25N5O/c1-2-24-13-17(9-20(24)10-22)14-25-11-16-3-4-19(25)15-26(12-16)21(27)18-5-7-23-8-6-18/h5-9,13,16,19H,2-4,11-12,14-15H2,1H3/t16-,19-/m1/s1
• InChIKey: AKFJADFIWNYYJX-VQIMIIECSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-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-ethyl-4-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[(1R*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-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): -0.42394653
• LogD (pH = 7.4): 1.2402627
• Log P: 1.63171
• 摩尔折射率: 105.2602 cm^3
• 极化性: 39.79902 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: 0.45
• LOG S: -2.5
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 4