(2S,4S)-N,1-diethyl-4-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 541375
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1(c(=O)cccc1C)CCC(=O)N[C@H]1C[C@H](N(C1)CC)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC)NC(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H28N4O3/c1-4-19-18(25)15-11-14(12-21(15)5-2)20-16(23)9-10-22-13(3)7-6-8-17(22)24/h6-8,14-15H,4-5,9-12H2,1-3H3,(H,19,25)(H,20,23)/t14-,15-/m0/s1
• InChIKey: JICQTOVQADVVIK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,1-diethyl-4-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,1-diethyl-4-[3-(2-methyl-6-oxopyridin-1-yl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N,1-diethyl-4-{[3-(6-methyl-2-oxopyridin-1(2H)-yl)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.331106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2542045
• LogD (pH = 7.4): -0.8184963
• Log P: -0.6385245
• 摩尔折射率: 98.8957 cm^3
• 极化性: 37.11309 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.46
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7