(1R,3S)-3-amino-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide

• ChemBase编号: 346424
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: C(=O)(N(Cc1cscc1)CCOC)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: COCCN(C(=O)[C@@H]1CCC[C@@H](C1)N)Cc1cscc1
• InChI: InChI=1S/C15H24N2O2S/c1-19-7-6-17(10-12-5-8-20-11-12)15(18)13-3-2-4-14(16)9-13/h5,8,11,13-14H,2-4,6-7,9-10,16H2,1H3/t13-,14+/m1/s1
• InChIKey: HFZWSDLRKRNQOX-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-amino-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide
• IUPAC传统名: (1R,3S)-3-amino-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)cyclohexane-1-carboxamide
• 别名: (1R*,3S*)-3-amino-N-(2-methoxyethyl)-N-(3-thienylmethyl)cyclohexanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5296199
• LogD (pH = 7.4): -1.1257654
• Log P: 1.4949052
• 摩尔折射率: 81.5504 cm^3
• 极化性: 31.937817 Å^3
• 极化表面积: 55.56 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: 3
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.55
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 6