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

• ChemBase编号: 670833
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1cc2c(nc1)cccc2
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cnc2c(c1)cccc2)N)CC
• InChI: InChI=1S/C19H24N4O2/c1-3-22(4-2)19(25)17-10-15(20)12-23(17)18(24)14-9-13-7-5-6-8-16(13)21-11-14/h5-9,11,15,17H,3-4,10,12,20H2,1-2H3/t15-,17-/m0/s1
• InChIKey: DRVBPWRYLCPSKC-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(quinoline-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(quinoline-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N,N-diethyl-1-(quinolin-3-ylcarbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.393942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3168979
• LogD (pH = 7.4): -1.1135147
• Log P: 0.62407595
• 摩尔折射率: 96.3102 cm^3
• 极化性: 38.358955 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: 0.18
• LOG S: -3.15
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4