(3R,4S)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 592410
• 分子式: C14H27N5
• 平均质量: 265.39768
• 单一同位素质量: 265.22664589
• SMILES: c1(ncnn1CC)CN1C[C@@H]([C@H](C1)N(C)C)C(C)C
• Canonical SMILES: CCn1ncnc1CN1C[C@@H]([C@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C14H27N5/c1-6-19-14(15-10-16-19)9-18-7-12(11(2)3)13(8-18)17(4)5/h10-13H,6-9H2,1-5H3/t12-,13+/m1/s1
• InChIKey: MKSBYQJBIGXJET-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.184726
• LogD (pH = 7.4): -1.0398899
• Log P: 1.2637151
• 摩尔折射率: 90.9055 cm^3
• 极化性: 30.594576 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.29
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5