(1S,3R)-3-amino-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}cyclopentane-1-carboxamide

• ChemBase编号: 853376
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c2c(OCCNC(=O)[C@@H]3C[C@H](N)CC3)cccc2ccc1C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C18H23N3O2/c1-12-5-6-13-3-2-4-16(17(13)21-12)23-10-9-20-18(22)14-7-8-15(19)11-14/h2-6,14-15H,7-11,19H2,1H3,(H,20,22)/t14-,15+/m0/s1
• InChIKey: IWHYAYGYWVDDSY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.665795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7266175
• LogD (pH = 7.4): -1.3184899
• Log P: 1.3017954
• 摩尔折射率: 88.3558 cm^3
• 极化性: 36.135956 Å^3
• 极化表面积: 77.24 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: 2
• Log P: 0.84
• LOG S: -2.2
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5