4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridin-2-amine

• ChemBase编号: 480429
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)c2cc(ncc2)N)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O/c21-19-10-17(8-9-22-19)20(25)24-13-16-6-7-18(14-24)23(12-16)11-15-4-2-1-3-5-15/h1-5,8-10,16,18H,6-7,11-14H2,(H2,21,22)/t16-,18-/m1/s1
• InChIKey: OCDHKUMYWYBQMU-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridin-2-amine
• IUPAC传统名: 4-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridin-2-amine
• 别名: 4-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92210543
• LogD (pH = 7.4): 0.93060666
• Log P: 1.9607762
• 摩尔折射率: 100.2709 cm^3
• 极化性: 37.797962 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.99
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 3