(2S,4S)-N-ethyl-4-[5-(hydroxymethyl)furan-2-amido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 507856
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2oc(cc2)CO)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1ccc(o1)CO
• InChI: InChI=1S/C19H24N4O4/c1-2-21-18(25)16-8-14(11-23(16)10-13-4-3-7-20-9-13)22-19(26)17-6-5-15(12-24)27-17/h3-7,9,14,16,24H,2,8,10-12H2,1H3,(H,21,25)(H,22,26)/t14-,16-/m0/s1
• InChIKey: IJTQYHNMSMUWHQ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-[5-(hydroxymethyl)furan-2-amido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-[5-(hydroxymethyl)furan-2-amido]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[5-(hydroxymethyl)-2-furoyl]amino}-1-(pyridin-3-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.447599
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3537164
• LogD (pH = 7.4): -0.81609976
• Log P: -0.80241174
• 摩尔折射率: 99.4562 cm^3
• 极化性: 37.97341 Å^3
• 极化表面积: 107.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.88
• LOG S: -0.32
• 极化表面积: 107.7 Å^2
• 可自由旋转的化学键: 7