1-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]cyclopentane-1-carboxamide

• ChemBase编号: 769702
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(NC1(C(=O)N)CCCC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NC1(CCCC1)C(=O)N)C
• InChI: InChI=1S/C17H25N3O2/c1-12-7-6-8-13(11-12)14(20(2)3)15(21)19-17(16(18)22)9-4-5-10-17/h6-8,11,14H,4-5,9-10H2,1-3H3,(H2,18,22)(H,19,21)
• InChIKey: KNRAWLDUUBRMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]cyclopentane-1-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)-2-(3-methylphenyl)acetamido]cyclopentane-1-carboxamide
• 别名: 1-{[(dimethylamino)(3-methylphenyl)acetyl]amino}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.578598
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22256067
• LogD (pH = 7.4): 1.6254559
• Log P: 1.7886268
• 摩尔折射率: 86.5505 cm^3
• 极化性: 33.717297 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.56
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5