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

• ChemBase编号: 437174
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: N1(C(=O)CCn2c(ncc2)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C14H24N4O/c1-3-4-12-9-18(10-13(12)15)14(19)5-7-17-8-6-16-11(17)2/h6,8,12-13H,3-5,7,9-10,15H2,1-2H3/t12-,13-/m0/s1
• InChIKey: GKLJUJUBKKVSRW-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-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.9158428
• LogD (pH = 7.4): -2.1493607
• Log P: 0.076601095
• 摩尔折射率: 74.8846 cm^3
• 极化性: 29.32771 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 0.46
• LOG S: -1.52
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5