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

• ChemBase编号: 728641
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: N1([C@H](C(=O)NC2(C#C)CCCCC2)C[C@@H](C1)N)C
• Canonical SMILES: C#CC1(CCCCC1)NC(=O)[C@@H]1C[C@@H](CN1C)N
• InChI: InChI=1S/C14H23N3O/c1-3-14(7-5-4-6-8-14)16-13(18)12-9-11(15)10-17(12)2/h1,11-12H,4-10,15H2,2H3,(H,16,18)/t11-,12-/m0/s1
• InChIKey: DAUWNBLJGLWTOA-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.791701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7409792
• LogD (pH = 7.4): -1.5444943
• Log P: 0.39918286
• 摩尔折射率: 71.5373 cm^3
• 极化性: 28.220959 Å^3
• 极化表面积: 58.36 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: 0.39
• LOG S: -1.35
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3