(2S,4S)-4-amino-1-(3-cyclopentylpropanoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 683136
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)C(=O)CCC1CCCC1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CCC1CCCC1)N
• InChI: InChI=1S/C14H25N3O2/c1-16-14(19)12-8-11(15)9-17(12)13(18)7-6-10-4-2-3-5-10/h10-12H,2-9,15H2,1H3,(H,16,19)/t11-,12-/m0/s1
• InChIKey: WBIHJCXNZJKXAZ-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(3-cyclopentylpropanoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(3-cyclopentylpropanoyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(3-cyclopentylpropanoyl)-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.838823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9626539
• LogD (pH = 7.4): -1.7608643
• Log P: -0.022941392
• 摩尔折射率: 73.1018 cm^3
• 极化性: 29.011415 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.88
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4