(1S,2S,3R,4R)-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-amine

• ChemBase编号: 339786
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: [C@@H]1(C(=O)N2CCC(c3ncc[nH]3)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: N[C@H]1[C@H]2CC[C@@H]([C@H]1C(=O)N1CCC(CC1)c1ncc[nH]1)C2
• InChI: InChI=1S/C16H24N4O/c17-14-12-2-1-11(9-12)13(14)16(21)20-7-3-10(4-8-20)15-18-5-6-19-15/h5-6,10-14H,1-4,7-9,17H2,(H,18,19)/t11-,12+,13-,14+/m1/s1
• InChIKey: RBQKIODPZJDGFZ-RQJABVFESA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3R,4R)-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-amine
• IUPAC传统名: (1S,2S,3R,4R)-3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]bicyclo[2.2.1]heptan-2-amine
• 别名: ((1S*,2S*,3R*,4R*)-3-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}bicyclo[2.2.1]hept-2-yl)amine

理论计算性质

JChem

• Acid pKa: 12.89629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.5395315
• LogD (pH = 7.4): -1.8339199
• Log P: 0.21086739
• 摩尔折射率: 80.4432 cm^3
• 极化性: 31.632408 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.64
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2