N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxynaphthalene-1-carboxamide

• ChemBase编号: 837311
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: C(=O)(c1c2c(ccc1O)cccc2)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C16H18N2O2/c17-11-6-7-12(9-11)18-16(20)15-13-4-2-1-3-10(13)5-8-14(15)19/h1-5,8,11-12,19H,6-7,9,17H2,(H,18,20)/t11-,12-/m1/s1
• InChIKey: QAWIMUAYRBDBDW-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxynaphthalene-1-carboxamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-hydroxynaphthalene-1-carboxamide
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-2-hydroxy-1-naphthamide

理论计算性质

JChem

• Acid pKa: 7.996703
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.68703574
• LogD (pH = 7.4): 0.6490856
• Log P: 1.2575345
• 摩尔折射率: 78.1608 cm^3
• 极化性: 31.29217 Å^3
• 极化表面积: 75.35 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: 3
• Log P: 2.23
• LOG S: -2.5
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2