(3R,4S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 505413
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C)C
• InChI: InChI=1S/C18H26N4O3/c1-4-24-8-7-22-16(9-12(2)20-22)18(23)21-10-14(15(19)11-21)17-6-5-13(3)25-17/h5-6,9,14-15H,4,7-8,10-11,19H2,1-3H3/t14-,15-/m0/s1
• InChIKey: CRMJENGHXSCPCT-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.635882
• LogD (pH = 7.4): -1.165562
• Log P: 0.18962729
• 摩尔折射率: 106.4559 cm^3
• 极化性: 36.135963 Å^3
• 极化表面积: 86.52 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: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.89
• 极化表面积: 86.52 Å^2
• 可自由旋转的化学键: 6