(2S,4R)-4-amino-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 744407
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@H](C2)N)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C18H26N4O3/c1-10(2)20-17(24)15-8-12(19)9-22(15)18(25)13-7-11-5-3-4-6-14(11)21-16(13)23/h7,10,12,15H,3-6,8-9,19H2,1-2H3,(H,20,24)(H,21,23)/t12-,15+/m1/s1
• InChIKey: IXIDJAOBAKAHPU-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-isopropyl-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-isopropyl-1-[(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.969873
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.7148817
• LogD (pH = 7.4): -2.512248
• Log P: -0.87163335
• 摩尔折射率: 95.3917 cm^3
• 极化性: 36.392532 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.16
• LOG S: -2.04
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 3