(2S,4R)-4-amino-N,N-diethyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 447343
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)c2c3NCCCc3ccc2)[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc2c1NCCC2)N)CC
• InChI: InChI=1S/C19H28N4O2/c1-3-22(4-2)19(25)16-11-14(20)12-23(16)18(24)15-9-5-7-13-8-6-10-21-17(13)15/h5,7,9,14,16,21H,3-4,6,8,10-12,20H2,1-2H3/t14-,16+/m1/s1
• InChIKey: XCJZVJIQJHPYFN-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N,N-diethyl-1-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.39394
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8673594
• LogD (pH = 7.4): -0.6639346
• Log P: 1.0736567
• 摩尔折射率: 100.4933 cm^3
• 极化性: 37.60242 Å^3
• 极化表面积: 78.67 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: 3
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.4
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4