N-(3-chloro-4-fluorophenyl)-3-[(3S)-3-acetamidopyrrolidin-1-yl]propanamide

• ChemBase编号: 822799
• 分子式: C15H19ClFN3O2
• 平均质量: 327.7816632
• 单一同位素质量: 327.11498276
• SMILES: N1(CCC(=O)Nc2cc(c(cc2)F)Cl)C[C@@H](NC(=O)C)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCN1CC[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C15H19ClFN3O2/c1-10(21)18-12-4-6-20(9-12)7-5-15(22)19-11-2-3-14(17)13(16)8-11/h2-3,8,12H,4-7,9H2,1H3,(H,18,21)(H,19,22)/t12-/m0/s1
• InChIKey: QLHWFVJZNBYILZ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[(3S)-3-acetamidopyrrolidin-1-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[(3S)-3-acetamidopyrrolidin-1-yl]propanamide
• 别名: 3-[(3S)-3-(acetylamino)pyrrolidin-1-yl]-N-(3-chloro-4-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.047135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6816921
• LogD (pH = 7.4): 0.08867436
• Log P: 1.0562787
• 摩尔折射率: 84.0308 cm^3
• 极化性: 31.752127 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.28
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5