1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 523212
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C17H24N4O2/c1-3-16-19-7-9-20(16)8-6-17(22)21-10-13(14(18)11-21)15-5-4-12(2)23-15/h4-5,7,9,13-14H,3,6,8,10-11,18H2,1-2H3/t13-,14-/m0/s1
• InChIKey: QMYSZFVRSWDJFD-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4327242
• LogD (pH = 7.4): -1.1657131
• Log P: 0.38678324
• 摩尔折射率: 87.7383 cm^3
• 极化性: 33.87655 Å^3
• 极化表面积: 77.29 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: 1
• Log P: 0.86
• LOG S: -2.24
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 5