(2S,4S)-4-amino-N,N-diethyl-1-(2,6,8-trimethylquinoline-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 665407
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(cc(c3)C)C)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(C)nc2c1cc(C)cc2C)N)CC
• InChI: InChI=1S/C22H30N4O2/c1-6-25(7-2)22(28)19-11-16(23)12-26(19)21(27)18-10-15(5)24-20-14(4)8-13(3)9-17(18)20/h8-10,16,19H,6-7,11-12,23H2,1-5H3/t16-,19-/m0/s1
• InChIKey: XCSKILIONZJZPC-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(2,6,8-trimethylquinoline-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(2,6,8-trimethylquinoline-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-[(2,6,8-trimethylquinolin-4-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.39396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1621398
• LogD (pH = 7.4): 0.044654306
• Log P: 1.7822889
• 摩尔折射率: 110.9841 cm^3
• 极化性: 43.65485 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: 1.1
• LOG S: -2.93
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4