N-[(1R,3R)-3-aminocyclopentyl]-N'-(3-hydroxyphenyl)butanediamide

• ChemBase编号: 542415
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C(=O)(Nc1cc(O)ccc1)CCC(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)CCC(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C15H21N3O3/c16-10-4-5-12(8-10)18-15(21)7-6-14(20)17-11-2-1-3-13(19)9-11/h1-3,9-10,12,19H,4-8,16H2,(H,17,20)(H,18,21)/t10-,12-/m1/s1
• InChIKey: HVKKKBWSCYYQPE-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-N'-(3-hydroxyphenyl)butanediamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-N'-(3-hydroxyphenyl)succinamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-N'-(3-hydroxyphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 9.168947
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -3.0723674
• LogD (pH = 7.4): -2.3686774
• Log P: -0.9702067
• 摩尔折射率: 80.2107 cm^3
• 极化性: 30.726183 Å^3
• 极化表面积: 104.45 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: 4
• 质子供体: 4
• Log P: -0.43
• LOG S: -2.27
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5