(2S,4S)-N-ethyl-4-(furan-2-amido)-1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 595459
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: N1(C(=O)Cn2nccc2C)[C@H](C(=O)NCC)C[C@H](NC(=O)c2occc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1nccc1C)NC(=O)c1ccco1
• InChI: InChI=1S/C18H23N5O4/c1-3-19-17(25)14-9-13(21-18(26)15-5-4-8-27-15)10-22(14)16(24)11-23-12(2)6-7-20-23/h4-8,13-14H,3,9-11H2,1-2H3,(H,19,25)(H,21,26)/t13-,14-/m0/s1
• InChIKey: FLABMLSMQQFFFM-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(furan-2-amido)-1-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(furan-2-amido)-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-(2-furoylamino)-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-L-prolinamide

理论计算性质

Provided by Chembridge

• 极化表面积: 109.47 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.18

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.02664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.933296
• LogD (pH = 7.4): -0.9329774
• Log P: -0.9329732
• 摩尔折射率: 108.1303 cm^3
• 极化性: 36.57961 Å^3
• 极化表面积: 109.47 Å^2