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

• ChemBase编号: 384405
• 分子式: C15H21FN4O2
• 平均质量: 308.3512432
• 单一同位素质量: 308.16485415
• SMILES: N1(C(=O)c2c(F)cncc2)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccncc1F)N)CC
• InChI: InChI=1S/C15H21FN4O2/c1-3-19(4-2)15(22)13-7-10(17)9-20(13)14(21)11-5-6-18-8-12(11)16/h5-6,8,10,13H,3-4,7,9,17H2,1-2H3/t10-,13+/m1/s1
• InChIKey: QBZDCTNFANSTRT-MFKMUULPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.393911
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5482163
• LogD (pH = 7.4): -2.3461232
• Log P: -0.6085492
• 摩尔折射率: 80.4484 cm^3
• 极化性: 30.578268 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: -2.02
• LOG S: -1.03
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4