(1R,3S)-N3-ethyl-N1-(furan-3-ylmethyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 607747
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCc1cocc1)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCc1cocc1
• InChI: InChI=1S/C17H26N2O3/c1-5-18-14(20)13-6-8-17(4,16(13,2)3)15(21)19-10-12-7-9-22-11-12/h7,9,11,13H,5-6,8,10H2,1-4H3,(H,18,20)(H,19,21)/t13-,17+/m1/s1
• InChIKey: SNXMAYBYKOIZLX-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N3-ethyl-N1-(furan-3-ylmethyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N3-ethyl-N1-(furan-3-ylmethyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~3~-ethyl-N~1~-(3-furylmethyl)-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.009607
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8664054
• LogD (pH = 7.4): 1.8664063
• Log P: 1.8664063
• 摩尔折射率: 84.3219 cm^3
• 极化性: 32.831528 Å^3
• 极化表面积: 71.34 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: 3
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.38
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 5