(1S,3R)-3-amino-N-{2-[4-(dimethylamino)phenyl]ethyl}cyclopentane-1-carboxamide

• ChemBase编号: 456408
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCc1ccc(N(C)C)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C16H25N3O/c1-19(2)15-7-3-12(4-8-15)9-10-18-16(20)13-5-6-14(17)11-13/h3-4,7-8,13-14H,5-6,9-11,17H2,1-2H3,(H,18,20)/t13-,14+/m0/s1
• InChIKey: WHGMXUBKYDMBJJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{2-[4-(dimethylamino)phenyl]ethyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{2-[4-(dimethylamino)phenyl]ethyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{2-[4-(dimethylamino)phenyl]ethyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.18009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6357576
• LogD (pH = 7.4): -1.1317687
• Log P: 1.4898992
• 摩尔折射率: 83.087 cm^3
• 极化性: 31.892895 Å^3
• 极化表面积: 58.36 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: 2
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.09
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5