(2S,4S)-4-amino-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N,1-dimethylpyrrolidine-2-carboxamide

• ChemBase编号: 416022
• 分子式: C15H30N4O2
• 平均质量: 298.4243
• 单一同位素质量: 298.23687622
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(CC1CCN(CC1)CCO)C
• Canonical SMILES: OCCN1CCC(CC1)CN(C(=O)[C@@H]1C[C@@H](CN1C)N)C
• InChI: InChI=1S/C15H30N4O2/c1-17-11-13(16)9-14(17)15(21)18(2)10-12-3-5-19(6-4-12)7-8-20/h12-14,20H,3-11,16H2,1-2H3/t13-,14-/m0/s1
• InChIKey: BXWIKULCSBZFGC-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N,1-dimethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N,1-dimethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-{[1-(2-hydroxyethyl)piperidin-4-yl]methyl}-N,1-dimethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.59325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.844659
• LogD (pH = 7.4): -4.868034
• Log P: -1.5309585
• 摩尔折射率: 84.5114 cm^3
• 极化性: 33.309074 Å^3
• 极化表面积: 73.04 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: 5
• 质子供体: 2
• Log P: -0.95
• LOG S: -1.88
• 极化表面积: 73.04 Å^2
• 可自由旋转的化学键: 5