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

• ChemBase编号: 483643
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1([C@@H]2[C@H](CN(C2)CC(=O)N2C[C@@H](O[C@@H](C2)C)C)N)oc(cc1)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@@H]([C@H](C1)N)c1ccc(o1)C
• InChI: InChI=1S/C17H27N3O3/c1-11-4-5-16(23-11)14-8-19(9-15(14)18)10-17(21)20-6-12(2)22-13(3)7-20/h4-5,12-15H,6-10,18H2,1-3H3/t12-,13+,14-,15-/m0/s1
• InChIKey: ZRFCVJKUXIRZQW-XGUBFFRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
• 别名: (3R*,4S*)-1-{2-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-2-oxoethyl}-4-(5-methyl-2-furyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.889147
• LogD (pH = 7.4): -1.2477621
• Log P: 0.052537136
• 摩尔折射率: 87.962 cm^3
• 极化性: 34.4886 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.83
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 3