(2S)-N2-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 541424
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1(C(=O)N)[C@H](C(=O)NCCCN2c3c(CCC2)cccc3)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H26N4O2/c19-18(24)22-13-4-9-16(22)17(23)20-10-5-12-21-11-3-7-14-6-1-2-8-15(14)21/h1-2,6,8,16H,3-5,7,9-13H2,(H2,19,24)(H,20,23)/t16-/m0/s1
• InChIKey: MNBFXIXSBZZBJJ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N2-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2S)-N2-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]pyrrolidine-1,2-dicarboxamide
• 别名: (2S)-N~2~-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.373284
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7588617
• LogD (pH = 7.4): 1.0449721
• Log P: 1.0501704
• 摩尔折射率: 94.3194 cm^3
• 极化性: 35.593464 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.04
• LOG S: -2.95
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5