(2R)-N1-{3-chloro-4-[(propan-2-yl)carbamoyl]phenyl}pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 517854
• 分子式: C16H21ClN4O3
• 平均质量: 352.81594
• 单一同位素质量: 352.13021823
• SMILES: C(=O)(N1[C@@H](C(=O)N)CCC1)Nc1cc(c(C(=O)NC(C)C)cc1)Cl
• Canonical SMILES: CC(NC(=O)c1ccc(cc1Cl)NC(=O)N1CCC[C@@H]1C(=O)N)C
• InChI: InChI=1S/C16H21ClN4O3/c1-9(2)19-15(23)11-6-5-10(8-12(11)17)20-16(24)21-7-3-4-13(21)14(18)22/h5-6,8-9,13H,3-4,7H2,1-2H3,(H2,18,22)(H,19,23)(H,20,24)/t13-/m1/s1
• InChIKey: ZTRZABZGFRAJBR-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N1-{3-chloro-4-[(propan-2-yl)carbamoyl]phenyl}pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: (2R)-N1-[3-chloro-4-(isopropylcarbamoyl)phenyl]pyrrolidine-1,2-dicarboxamide
• 别名: (2R)-N~1~-{3-chloro-4-[(isopropylamino)carbonyl]phenyl}pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 12.52433
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0653012
• LogD (pH = 7.4): 1.0652982
• Log P: 1.0653013
• 摩尔折射率: 92.5315 cm^3
• 极化性: 34.530514 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.02
• LOG S: -3.1
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4