3-[(1R,3R)-3-aminocyclopentyl]-1-[(3-methylphenyl)methyl]urea

• ChemBase编号: 373578
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: C(=O)(N[C@H]1C[C@H](N)CC1)NCc1cc(ccc1)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C14H21N3O/c1-10-3-2-4-11(7-10)9-16-14(18)17-13-6-5-12(15)8-13/h2-4,7,12-13H,5-6,8-9,15H2,1H3,(H2,16,17,18)/t12-,13-/m1/s1
• InChIKey: SJINSGKPFJPIIE-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,3R)-3-aminocyclopentyl]-1-[(3-methylphenyl)methyl]urea
• IUPAC传统名: 3-[(1R,3R)-3-aminocyclopentyl]-1-[(3-methylphenyl)methyl]urea
• 别名: N-[(1R*,3R*)-3-aminocyclopentyl]-N'-(3-methylbenzyl)urea

理论计算性质

JChem

• Acid pKa: 15.294895
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.9090568
• LogD (pH = 7.4): -1.3599035
• Log P: 1.1097203
• 摩尔折射率: 72.2864 cm^3
• 极化性: 28.122498 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.02
• LOG S: -1.88
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3