3-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-(2,6-dimethylpyridin-3-yl)urea

• ChemBase编号: 682103
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(Nc1c(nc(cc1)C)C)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1ccc(nc1C)C)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-14-11-12-17(15(2)21-14)22-20(24)23-18-9-6-10-19(18)25-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,18-19H,6,9-10,13H2,1-2H3,(H2,22,23,24)/t18-,19-/m1/s1
• InChIKey: YFCXUTLFMRMFSU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-(2,6-dimethylpyridin-3-yl)urea
• IUPAC传统名: 3-[(1R,2R)-2-(benzyloxy)cyclopentyl]-1-(2,6-dimethylpyridin-3-yl)urea
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N'-(2,6-dimethylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.650537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3263307
• LogD (pH = 7.4): 2.7828631
• Log P: 2.7935524
• 摩尔折射率: 98.659 cm^3
• 极化性: 37.735714 Å^3
• 极化表面积: 63.25 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: 3.72
• LOG S: -4.85
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5