(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-(6-methoxypyridin-3-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 550840
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C(=O)Nc2cnc(cc2)OC)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)Nc1ccc(nc1)OC)N(C)C
• InChI: InChI=1S/C14H22N4O3/c1-17(2)11-6-12(9-19)18(8-11)14(20)16-10-4-5-13(21-3)15-7-10/h4-5,7,11-12,19H,6,8-9H2,1-3H3,(H,16,20)/t11-,12+/m1/s1
• InChIKey: AHNUYRDYCAHIRU-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-(6-methoxypyridin-3-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-(6-methoxypyridin-3-yl)pyrrolidine-1-carboxamide
• 别名: (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-(6-methoxypyridin-3-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.402551
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9933014
• LogD (pH = 7.4): -1.2415515
• Log P: -0.119611934
• 摩尔折射率: 80.5591 cm^3
• 极化性: 30.469826 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.02
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4