(1S,3R)-3-amino-N-{2-[ethyl(3-methylphenyl)amino]ethyl}cyclopentane-1-carboxamide

• ChemBase编号: 357965
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C17H27N3O/c1-3-20(16-6-4-5-13(2)11-16)10-9-19-17(21)14-7-8-15(18)12-14/h4-6,11,14-15H,3,7-10,12,18H2,1-2H3,(H,19,21)/t14-,15+/m0/s1
• InChIKey: KXNBWYYYPUIKHC-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.22127
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0198059
• LogD (pH = 7.4): -0.47366616
• Log P: 2.148715
• 摩尔折射率: 87.5982 cm^3
• 极化性: 33.66111 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.86
• LOG S: -2.9
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6