1-({1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea

• ChemBase编号: 732958
• 分子式: C15H21Cl2N3O
• 平均质量: 330.25274
• 单一同位素质量: 329.10616767
• SMILES: N1(Cc2cc(cc(c2)Cl)Cl)CC(CNC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)NCC1CCN(C1)Cc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C15H21Cl2N3O/c1-2-18-15(21)19-8-11-3-4-20(9-11)10-12-5-13(16)7-14(17)6-12/h5-7,11H,2-4,8-10H2,1H3,(H2,18,19,21)
• InChIKey: JEBCPLNWMAFWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea
• IUPAC传统名: 1-({1-[(3,5-dichlorophenyl)methyl]pyrrolidin-3-yl}methyl)-3-ethylurea
• 别名: N-{[1-(3,5-dichlorobenzyl)pyrrolidin-3-yl]methyl}-N'-ethylurea

理论计算性质

Provided by Chembridge

• LOG S: -3.81
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2
• Log P: 2.58

JChem

• 摩尔折射率: 87.4761 cm^3
• 极化性: 33.801582 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.9629135
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5295414
• LogD (pH = 7.4): 2.1388967
• Log P: 2.4572837