propyl N-{[(2S,4S)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate

• ChemBase编号: 750007
• 分子式: C15H22ClFN4O3
• 平均质量: 360.8115832
• 单一同位素质量: 360.13644648
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)[C@@H](C[C@@H](C1)F)CNC(=O)OCCC
• Canonical SMILES: CCCOC(=O)NC[C@@H]1C[C@@H](CN1C(=O)CCn1ncc(c1)Cl)F
• InChI: InChI=1S/C15H22ClFN4O3/c1-2-5-24-15(23)18-8-13-6-12(17)10-21(13)14(22)3-4-20-9-11(16)7-19-20/h7,9,12-13H,2-6,8,10H2,1H3,(H,18,23)/t12-,13-/m0/s1
• InChIKey: XQAJUVYRLAQUFD-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: propyl N-{[(2S,4S)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate
• IUPAC传统名: propyl N-{[(2S,4S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl]methyl}carbamate
• 别名: propyl ({(2S,4S)-1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-fluoropyrrolidin-2-yl}methyl)carbamate

理论计算性质

JChem

• Acid pKa: 13.840584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0899843
• LogD (pH = 7.4): 1.0899987
• Log P: 1.0899991
• 摩尔折射率: 97.2926 cm^3
• 极化性: 33.422523 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.4
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8