1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 448828
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)COc1c(nc(cc1)C)CC
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C19H25N3O3/c1-4-16-18(7-5-12(2)21-16)24-11-19(23)22-9-14(15(20)10-22)17-8-6-13(3)25-17/h5-8,14-15H,4,9-11,20H2,1-3H3/t14-,15-/m0/s1
• InChIKey: LUONQYDNZQRFLC-GJZGRUSLSA-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-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: (3R*,4S*)-1-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 16.562273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6315894
• LogD (pH = 7.4): -0.5639967
• Log P: 0.80889636
• 摩尔折射率: 94.236 cm^3
• 极化性: 36.765812 Å^3
• 极化表面积: 81.59 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: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.51
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 5