(3R)-N-[2-chloro-5-(propylcarbamoyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide

• ChemBase编号: 431303
• 分子式: C15H20ClN3O3
• 平均质量: 325.7906
• 单一同位素质量: 325.1193192
• SMILES: C(=O)(N1C[C@@H](CC1)O)Nc1cc(C(=O)NCCC)ccc1Cl
• Canonical SMILES: CCCNC(=O)c1ccc(c(c1)NC(=O)N1CC[C@H](C1)O)Cl
• InChI: InChI=1S/C15H20ClN3O3/c1-2-6-17-14(21)10-3-4-12(16)13(8-10)18-15(22)19-7-5-11(20)9-19/h3-4,8,11,20H,2,5-7,9H2,1H3,(H,17,21)(H,18,22)/t11-/m1/s1
• InChIKey: ZVIIUIVCDXXZTF-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-N-[2-chloro-5-(propylcarbamoyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide
• IUPAC传统名: (3R)-N-[2-chloro-5-(propylcarbamoyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide
• 别名: (3R)-N-{2-chloro-5-[(propylamino)carbonyl]phenyl}-3-hydroxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.9001045
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1405536
• LogD (pH = 7.4): 1.140541
• Log P: 1.1405541
• 摩尔折射率: 86.3025 cm^3
• 极化性: 32.08191 Å^3
• 极化表面积: 81.67 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: 0.51
• LOG S: -2.01
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 4