(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 772433
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)N(C)C)C(C)C)c(oc(c1)C)C
• Canonical SMILES: Cc1cc(c(o1)C)C(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C16H26N2O2/c1-10(2)14-8-18(9-15(14)17(5)6)16(19)13-7-11(3)20-12(13)4/h7,10,14-15H,8-9H2,1-6H3/t14-,15+/m0/s1
• InChIKey: RUFQTKPLBOESAT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(2,5-dimethyl-3-furoyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2452202
• LogD (pH = 7.4): 0.31521034
• Log P: 1.9883641
• 摩尔折射率: 81.8943 cm^3
• 极化性: 30.93138 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.09
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3