(2R)-1-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 743893
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)C2(Nc3ccc(cc3)C)CCCC2)[C@@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)C1(CCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O2/c1-13-6-8-14(9-7-13)20-18(10-2-3-11-18)17(23)21-12-4-5-15(21)16(19)22/h6-9,15,20H,2-5,10-12H2,1H3,(H2,19,22)/t15-/m1/s1
• InChIKey: NUWZMNNDHVGLCW-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-{1-[(4-methylphenyl)amino]cyclopentanecarbonyl}pyrrolidine-2-carboxamide
• 别名: (2R)-1-({1-[(4-methylphenyl)amino]cyclopentyl}carbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.111954
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9485183
• LogD (pH = 7.4): 1.9494694
• Log P: 1.9494816
• 摩尔折射率: 90.6393 cm^3
• 极化性: 34.451202 Å^3
• 极化表面积: 75.43 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: 2
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.67
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4