2-{4-[(2S,4R)-4-aminopyrrolidine-2-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 446795
• 分子式: C16H29N5O2
• 平均质量: 323.43376
• 单一同位素质量: 323.23212519
• SMILES: C(=O)(N1CCN(CC(=O)N2CCCCC2)CC1)[C@H]1NC[C@@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C16H29N5O2/c17-13-10-14(18-11-13)16(23)21-8-6-19(7-9-21)12-15(22)20-4-2-1-3-5-20/h13-14,18H,1-12,17H2/t13-,14+/m1/s1
• InChIKey: FEAJPQUKHDKJME-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2S,4R)-4-aminopyrrolidine-2-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(2S,4R)-4-aminopyrrolidine-2-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: (3R,5S)-5-{[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]carbonyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.755378
• LogD (pH = 7.4): -4.2058115
• Log P: -1.8954327
• 摩尔折射率: 88.5476 cm^3
• 极化性: 35.021706 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.37
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 3