(3R,5S)-5-[3-(piperidin-1-yl)azetidine-1-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 669719
• 分子式: C13H24N4O
• 平均质量: 252.35586
• 单一同位素质量: 252.19501141
• SMILES: N1(C(=O)[C@H]2NC[C@@H](C2)N)CC(C1)N1CCCCC1
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C13H24N4O/c14-10-6-12(15-7-10)13(18)17-8-11(9-17)16-4-2-1-3-5-16/h10-12,15H,1-9,14H2/t10-,12+/m1/s1
• InChIKey: RXJBZQOFUFABLV-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[3-(piperidin-1-yl)azetidine-1-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,5S)-5-[3-(piperidin-1-yl)azetidine-1-carbonyl]pyrrolidin-3-amine
• 别名: (3R,5S)-5-[(3-piperidin-1-ylazetidin-1-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -7.209845
• LogD (pH = 7.4): -3.5957773
• Log P: -0.9540585
• 摩尔折射率: 70.5176 cm^3
• 极化性: 28.275372 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -1.8
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 2