2-({[(1R,3R)-3-aminocyclopentyl]amino}methyl)-6-methylquinolin-4-ol

• ChemBase编号: 427874
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c12c(nc(cc1O)CN[C@H]1C[C@H](N)CC1)ccc(c2)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NCc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C16H21N3O/c1-10-2-5-15-14(6-10)16(20)8-13(19-15)9-18-12-4-3-11(17)7-12/h2,5-6,8,11-12,18H,3-4,7,9,17H2,1H3,(H,19,20)/t11-,12-/m1/s1
• InChIKey: DTXCVRFYMMYEMO-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1R,3R)-3-aminocyclopentyl]amino}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({[(1R,3R)-3-aminocyclopentyl]amino}methyl)-6-methylquinolin-4-ol
• 别名: 2-({[(1R*,3R*)-3-aminocyclopentyl]amino}methyl)-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.01776
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1505053
• LogD (pH = 7.4): -1.1673871
• Log P: 1.1835716
• 摩尔折射率: 79.4238 cm^3
• 极化性: 32.72804 Å^3
• 极化表面积: 71.17 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: 2.01
• LOG S: -1.89
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 3