propan-2-yl N-{[(2S,4S)-4-fluoro-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 343924
• 分子式: C18H23FN4O4
• 平均质量: 378.3980232
• 单一同位素质量: 378.17033346
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)[C@@H](C[C@@H](C1)F)CNC(=O)OC(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)c1ccc(o1)Cn1cccn1)CNC(=O)OC(C)C
• InChI: InChI=1S/C18H23FN4O4/c1-12(2)26-18(25)20-9-14-8-13(19)10-23(14)17(24)16-5-4-15(27-16)11-22-7-3-6-21-22/h3-7,12-14H,8-11H2,1-2H3,(H,20,25)/t13-,14-/m0/s1
• InChIKey: NUWOQNLYDCJTHC-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl N-{[(2S,4S)-4-fluoro-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: isopropyl N-{[(2S,4S)-4-fluoro-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl]methyl}carbamate
• 别名: isopropyl ({(2S,4S)-4-fluoro-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]pyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 13.769125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0271966
• LogD (pH = 7.4): 1.0273131
• Log P: 1.0273148
• 摩尔折射率: 105.7358 cm^3
• 极化性: 35.815987 Å^3
• 极化表面积: 89.6 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.55
• 极化表面积: 89.6 Å^2
• 可自由旋转的化学键: 7