3-(aminomethyl)-N-{3-chloro-4-[(propan-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide

• ChemBase编号: 841759
• 分子式: C16H23ClN4O2
• 平均质量: 338.83242
• 单一同位素质量: 338.15095368
• SMILES: C(=O)(N1CC(CC1)CN)Nc1cc(c(C(=O)NC(C)C)cc1)Cl
• Canonical SMILES: NCC1CCN(C1)C(=O)Nc1ccc(c(c1)Cl)C(=O)NC(C)C
• InChI: InChI=1S/C16H23ClN4O2/c1-10(2)19-15(22)13-4-3-12(7-14(13)17)20-16(23)21-6-5-11(8-18)9-21/h3-4,7,10-11H,5-6,8-9,18H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: KPMPZTLZFNZGKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.588946
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.9639572
• LogD (pH = 7.4): -1.2496297
• Log P: 1.0452734
• 摩尔折射率: 92.8384 cm^3
• 极化性: 34.78432 Å^3
• 极化表面积: 87.46 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: 0.91
• LOG S: -2.45
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4