2-(3-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 660895
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2ccncc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(ccc1)CCN
• Canonical SMILES: NCCc1cccc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C22H28N4O/c23-9-6-17-2-1-3-18(12-17)13-25-14-19-4-5-21(25)16-26(15-19)22(27)20-7-10-24-11-8-20/h1-3,7-8,10-12,19,21H,4-6,9,13-16,23H2/t19-,21-/m1/s1
• InChIKey: NKNRGTWWZIBZCE-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[(1R,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)ethanamine
• 别名: 2-(3-{[(1R*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1132402
• LogD (pH = 7.4): -1.6281245
• Log P: 1.6096743
• 摩尔折射率: 108.4854 cm^3
• 极化性: 41.79602 Å^3
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.38
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 5