(2R,4R)-N-(1-ethylpiperidin-4-yl)-4-hydroxy-N-[2-(pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 560410
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(N(CCc1ncccc1)C1CCN(CC1)CC)[C@@H]1NC[C@@H](C1)O
• Canonical SMILES: CCN1CCC(CC1)N(C(=O)[C@@H]1NC[C@@H](C1)O)CCc1ccccn1
• InChI: InChI=1S/C19H30N4O2/c1-2-22-10-7-16(8-11-22)23(12-6-15-5-3-4-9-20-15)19(25)18-13-17(24)14-21-18/h3-5,9,16-18,21,24H,2,6-8,10-14H2,1H3/t17-,18-/m1/s1
• InChIKey: WYCDDYLCQHYQQK-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-(1-ethylpiperidin-4-yl)-4-hydroxy-N-[2-(pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-(1-ethylpiperidin-4-yl)-4-hydroxy-N-[2-(pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-(1-ethylpiperidin-4-yl)-4-hydroxy-N-(2-pyridin-2-ylethyl)-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.5659785
• LogD (pH = 7.4): -3.4576755
• Log P: -0.3955301
• 摩尔折射率: 97.8304 cm^3
• 极化性: 38.633568 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -1.33
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6