N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-2-[(4-methylphenyl)amino]propanamide

• ChemBase编号: 433684
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: C(=O)(C(Nc1ccc(cc1)C)(C)C)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)C(Nc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C16H25N3O/c1-11-4-7-13(8-5-11)19-16(2,3)15(20)18-14-9-6-12(17)10-14/h4-5,7-8,12,14,19H,6,9-10,17H2,1-3H3,(H,18,20)/t12-,14-/m1/s1
• InChIKey: XAUXEDFNCINLGO-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-2-[(4-methylphenyl)amino]propanamide
• IUPAC传统名: N-[(1R,3R)-3-aminocyclopentyl]-2-methyl-2-[(4-methylphenyl)amino]propanamide
• 别名: N~1~-[(1R*,3R*)-3-aminocyclopentyl]-2-methyl-N~2~-(4-methylphenyl)alaninamide

理论计算性质

JChem

• Acid pKa: 15.813139
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3755646
• LogD (pH = 7.4): -0.82565194
• Log P: 1.6439998
• 摩尔折射率: 83.0003 cm^3
• 极化性: 31.816525 Å^3
• 极化表面积: 67.15 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: 3
• Log P: 0.99
• LOG S: -2.05
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4