1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 404257
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C15H26N4O/c1-3-5-12-10-19(11-13(12)16)15(20)6-8-18-9-7-17-14(18)4-2/h7,9,12-13H,3-6,8,10-11,16H2,1-2H3/t12-,13-/m0/s1
• InChIKey: DAHWPHUKJYHEPP-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.196792
• LogD (pH = 7.4): -1.4020505
• Log P: 0.7771369
• 摩尔折射率: 79.5115 cm^3
• 极化性: 31.16785 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.08
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6