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

• ChemBase编号: 386009
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C14H23N3O2/c1-3-4-11-5-6-12(19-11)9-17-8-10(15)7-13(17)14(18)16-2/h5-6,10,13H,3-4,7-9,15H2,1-2H3,(H,16,18)/t10-,13+/m1/s1
• InChIKey: ALMASVLLXOAZTB-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-methyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-methyl-1-[(5-propylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-methyl-1-[(5-propyl-2-furyl)methyl]-L-prolinamide

理论计算性质

JChem

• LogD (pH = 5.5): -2.6603944
• LogD (pH = 7.4): -1.5400988
• Log P: 0.39943272
• 摩尔折射率: 74.3315 cm^3
• 极化性: 29.063477 Å^3
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.216063
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 0.4
• LOG S: -1.48
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2