(2S,4R)-4-amino-N,N-diethyl-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 695777
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)CCn1c(=O)cccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)CCn1ccccc1=O)N)CC
• InChI: InChI=1S/C17H26N4O3/c1-3-19(4-2)17(24)14-11-13(18)12-21(14)16(23)8-10-20-9-6-5-7-15(20)22/h5-7,9,13-14H,3-4,8,10-12,18H2,1-2H3/t13-,14+/m1/s1
• InChIKey: YABGZOVWHNEYLK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-[3-(2-oxo-1,2-dihydropyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-[3-(2-oxopyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-[3-(2-oxopyridin-1(2H)-yl)propanoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 19.407133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.148585
• LogD (pH = 7.4): -2.9467921
• Log P: -1.2088734
• 摩尔折射率: 92.8007 cm^3
• 极化性: 35.276993 Å^3
• 极化表面积: 86.95 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: 4
• 质子供体: 1
• Log P: -1.19
• LOG S: -1.93
• 极化表面积: 88.64 Å^2
• 可自由旋转的化学键: 6