1-(3-chloro-2,6-dimethylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea

• ChemBase编号: 819245
• 分子式: C14H20ClN3O
• 平均质量: 281.7811
• 单一同位素质量: 281.12948996
• SMILES: c1(c(c(ccc1C)Cl)C)NC(=O)NC[C@H]1NCCC1
• Canonical SMILES: O=C(Nc1c(C)ccc(c1C)Cl)NC[C@@H]1CCCN1
• InChI: InChI=1S/C14H20ClN3O/c1-9-5-6-12(15)10(2)13(9)18-14(19)17-8-11-4-3-7-16-11/h5-6,11,16H,3-4,7-8H2,1-2H3,(H2,17,18,19)/t11-/m0/s1
• InChIKey: LVPJDAXQGLIOHF-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2,6-dimethylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea
• IUPAC传统名: 1-(3-chloro-2,6-dimethylphenyl)-3-[(2S)-pyrrolidin-2-ylmethyl]urea
• 别名: N-(3-chloro-2,6-dimethylphenyl)-N'-[(2S)-pyrrolidin-2-ylmethyl]urea

理论计算性质

JChem

• Acid pKa: 13.625313
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.40235445
• LogD (pH = 7.4): -0.06589589
• Log P: 2.8331354
• 摩尔折射率: 79.3172 cm^3
• 极化性: 29.904222 Å^3
• 极化表面积: 53.16 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: 3.14
• LOG S: -3.94
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 3