(2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 510596
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cocc2)C1)C1CCN(CC1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCN(CC1)C)NC(=O)c1cocc1)CC
• InChI: InChI=1S/C20H32N4O3/c1-4-23(5-2)20(26)18-12-16(21-19(25)15-8-11-27-14-15)13-24(18)17-6-9-22(3)10-7-17/h8,11,14,16-18H,4-7,9-10,12-13H2,1-3H3,(H,21,25)/t16-,18+/m1/s1
• InChIKey: XRWZILBPLJZJSW-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(furan-3-amido)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-(3-furoylamino)-1-(1-methylpiperidin-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.135525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5563138
• LogD (pH = 7.4): -1.4259609
• Log P: 0.22542523
• 摩尔折射率: 105.526 cm^3
• 极化性: 40.47281 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.58
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 6