(2S,4S)-4-amino-N-ethyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 727225
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: C(=O)([C@H]1N(C[C@H](C1)N)C)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)N)Cc1ccc(o1)C
• InChI: InChI=1S/C14H23N3O2/c1-4-17(9-12-6-5-10(2)19-12)14(18)13-7-11(15)8-16(13)3/h5-6,11,13H,4,7-9,15H2,1-3H3/t11-,13-/m0/s1
• InChIKey: SUYOUMHAGBWUFX-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-methyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-N-ethyl-1-methyl-N-[(5-methyl-2-furyl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1185887
• LogD (pH = 7.4): -1.9304794
• Log P: 0.012825675
• 摩尔折射率: 74.8518 cm^3
• 极化性: 29.064165 Å^3
• 极化表面积: 62.71 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.5
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4