(3S,4R)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 720296
• 分子式: C13H24N4S
• 平均质量: 268.42146
• 单一同位素质量: 268.17216779
• SMILES: c1(N2C[C@H]([C@@H](C2)CCC)N(C)C)sc(nn1)CC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1nnc(s1)CC
• InChI: InChI=1S/C13H24N4S/c1-5-7-10-8-17(9-11(10)16(3)4)13-15-14-12(6-2)18-13/h10-11H,5-9H2,1-4H3/t10-,11-/m1/s1
• InChIKey: OUFJGLLIPQRLHS-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5731963
• LogD (pH = 7.4): 0.9395461
• Log P: 2.6994936
• 摩尔折射率: 78.5628 cm^3
• 极化性: 29.348677 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 1.64
• LOG S: -1.55
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5