(2S,4S)-4-amino-N,N-diethyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 564925
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1oc(cc1)Cn1nccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(o1)Cn1cccn1)N)CC
• InChI: InChI=1S/C18H25N5O3/c1-3-21(4-2)17(24)15-10-13(19)11-23(15)18(25)16-7-6-14(26-16)12-22-9-5-8-20-22/h5-9,13,15H,3-4,10-12,19H2,1-2H3/t13-,15-/m0/s1
• InChIKey: UAIVSMFNVZFDOQ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N,N-diethyl-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 18.391193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3407485
• LogD (pH = 7.4): -2.1385381
• Log P: -0.40099773
• 摩尔折射率: 108.1733 cm^3
• 极化性: 36.82767 Å^3
• 极化表面积: 97.6 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: -0.84
• LOG S: -2.41
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 6