(2S,4R)-4-amino-N,N-diethyl-1-(3-fluoropyridine-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 826198
• 分子式: C15H21FN4O2
• 平均质量: 308.3512432
• 单一同位素质量: 308.16485415
• SMILES: N1(C(=O)c2ncccc2F)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ncccc1F)N)CC
• InChI: InChI=1S/C15H21FN4O2/c1-3-19(4-2)14(21)12-8-10(17)9-20(12)15(22)13-11(16)6-5-7-18-13/h5-7,10,12H,3-4,8-9,17H2,1-2H3/t10-,12+/m1/s1
• InChIKey: KSNVUKFDKSLUBW-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(3-fluoropyridine-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(3-fluoropyridine-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[(3-fluoropyridin-2-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.3918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1623335
• LogD (pH = 7.4): -1.9602461
• Log P: -0.22269884
• 摩尔折射率: 80.0764 cm^3
• 极化性: 30.58358 Å^3
• 极化表面积: 79.53 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: 4
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.36
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4