1-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea

• ChemBase编号: 650108
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: CC(NC(=O)NCC1CCN(C1)Cc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H29N3O/c1-13(2)20-18(22)19-10-17-7-8-21(12-17)11-16-6-5-14(3)15(4)9-16/h5-6,9,13,17H,7-8,10-12H2,1-4H3,(H2,19,20,22)
• InChIKey: JZWNAGIBONRYNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-(propan-2-yl)urea
• IUPAC传统名: 1-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-3-isopropylurea
• 别名: N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 15.360354
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.55924654
• LogD (pH = 7.4): 0.98015
• Log P: 2.6926122
• 摩尔折射率: 92.3677 cm^3
• 极化性: 35.418945 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.68
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5