1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 660093
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C19H26N6O2/c1-14-3-4-17(27-14)15-11-25(12-16(15)20)18(26)13-23-7-9-24(10-8-23)19-21-5-2-6-22-19/h2-6,15-16H,7-13,20H2,1H3/t15-,16-/m0/s1
• InChIKey: RDLIKFCNVMDZHW-HOTGVXAUSA-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]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.50433
• LogD (pH = 7.4): -1.4406382
• Log P: -0.06859701
• 摩尔折射率: 103.2088 cm^3
• 极化性: 39.13982 Å^3
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.26
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 4