2-chloro-5-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]-N-propylbenzamide

• ChemBase编号: 759167
• 分子式: C16H22ClFN4O2
• 平均质量: 356.8228832
• 单一同位素质量: 356.14153186
• SMILES: c1(C(=O)NCCC)c(ccc(NC(=O)NC[C@H]2NC[C@H](C2)F)c1)Cl
• Canonical SMILES: CCCNC(=O)c1cc(ccc1Cl)NC(=O)NC[C@H]1NC[C@H](C1)F
• InChI: InChI=1S/C16H22ClFN4O2/c1-2-5-19-15(23)13-7-11(3-4-14(13)17)22-16(24)21-9-12-6-10(18)8-20-12/h3-4,7,10,12,20H,2,5-6,8-9H2,1H3,(H,19,23)(H2,21,22,24)/t10-,12-/m0/s1
• InChIKey: RSDNXBOKSYYIQK-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]-N-propylbenzamide
• IUPAC传统名: 2-chloro-5-[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}carbamoyl)amino]-N-propylbenzamide
• 别名: 2-chloro-5-{[({[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}amino)carbonyl]amino}-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 12.975327
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.4993229
• LogD (pH = 7.4): 0.021247117
• Log P: 1.5033333
• 摩尔折射率: 92.1083 cm^3
• 极化性: 34.54543 Å^3
• 极化表面积: 82.26 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: 3
• 质子供体: 4
• Log P: 1.58
• LOG S: -3.15
• 极化表面积: 82.26 Å^2
• 可自由旋转的化学键: 6