N-[(1S,2R)-2-aminocyclobutyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 547909
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C15H21N3O2/c1-18-13-5-3-2-4-9(13)8-10(15(18)20)14(19)17-12-7-6-11(12)16/h8,11-12H,2-7,16H2,1H3,(H,17,19)/t11-,12+/m1/s1
• InChIKey: FJYWTOZCHXWSRH-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-aminocyclobutyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-aminocyclobutyl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[(1S*,2R*)-2-aminocyclobutyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.27005
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.0333362
• LogD (pH = 7.4): -1.8957494
• Log P: -0.078338556
• 摩尔折射率: 77.9903 cm^3
• 极化性: 29.637924 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.19
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 2