N-{2-chloro-5-[(propan-2-yl)carbamoyl]phenyl}-3-(dimethylamino)pyrrolidine-1-carboxamide

• ChemBase编号: 754501
• 分子式: C17H25ClN4O2
• 平均质量: 352.859
• 单一同位素质量: 352.16660374
• SMILES: C(=O)(N1CC(CC1)N(C)C)Nc1cc(C(=O)NC(C)C)ccc1Cl
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)NC(=O)N1CCC(C1)N(C)C)Cl)C
• InChI: InChI=1S/C17H25ClN4O2/c1-11(2)19-16(23)12-5-6-14(18)15(9-12)20-17(24)22-8-7-13(10-22)21(3)4/h5-6,9,11,13H,7-8,10H2,1-4H3,(H,19,23)(H,20,24)
• InChIKey: JHZOUXZDDQWSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-chloro-5-[(propan-2-yl)carbamoyl]phenyl}-3-(dimethylamino)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-chloro-5-(isopropylcarbamoyl)phenyl]-3-(dimethylamino)pyrrolidine-1-carboxamide
• 别名: N-{2-chloro-5-[(isopropylamino)carbonyl]phenyl}-3-(dimethylamino)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.905665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3518999
• LogD (pH = 7.4): 0.31896076
• Log P: 1.7433531
• 摩尔折射率: 97.9241 cm^3
• 极化性: 36.61697 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 1.1
• LOG S: -2.71
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4