(2S,4R)-4-amino-N-ethyl-1-{[4-(pyridin-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 858819
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1ccc(c2ncccc2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(cc1)c1ccccn1)N
• InChI: InChI=1S/C19H24N4O/c1-2-21-19(24)18-11-16(20)13-23(18)12-14-6-8-15(9-7-14)17-5-3-4-10-22-17/h3-10,16,18H,2,11-13,20H2,1H3,(H,21,24)/t16-,18+/m1/s1
• InChIKey: YFOFIQWXYHPKIV-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-{[4-(pyridin-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-{[4-(pyridin-2-yl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-(4-pyridin-2-ylbenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.631884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.961971
• LogD (pH = 7.4): -0.6062968
• Log P: 1.3447449
• 摩尔折射率: 95.0218 cm^3
• 极化性: 38.68609 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.13
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5