(1R,3S)-N1-[3-(dimethylamino)-2,2-dimethylpropyl]-N3-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

• ChemBase编号: 346374
• 分子式: C19H37N3O2
• 平均质量: 339.51598
• 单一同位素质量: 339.28857744
• SMILES: [C@]1(C([C@@H](C(=O)NCC)CC1)(C)C)(C(=O)NCC(CN(C)C)(C)C)C
• Canonical SMILES: CCNC(=O)[C@H]1CC[C@@](C1(C)C)(C)C(=O)NCC(CN(C)C)(C)C
• InChI: InChI=1S/C19H37N3O2/c1-9-20-15(23)14-10-11-19(6,18(14,4)5)16(24)21-12-17(2,3)13-22(7)8/h14H,9-13H2,1-8H3,(H,20,23)(H,21,24)/t14-,19+/m1/s1
• InChIKey: GDLYRCRKPSEEJS-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1-[3-(dimethylamino)-2,2-dimethylpropyl]-N3-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1-[3-(dimethylamino)-2,2-dimethylpropyl]-N3-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
• 别名: (1R*,3S*)-N~1~-[3-(dimethylamino)-2,2-dimethylpropyl]-N~3~-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.82484
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2789978
• LogD (pH = 7.4): 0.13857245
• Log P: 2.0519671
• 摩尔折射率: 98.8397 cm^3
• 极化性: 38.93708 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.09
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7