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

• ChemBase编号: 776356
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C(=O)(NC(C)C)NCC1CN(Cc2cc(c(cc2)OC)O)CC1
• Canonical SMILES: COc1ccc(cc1O)CN1CCC(C1)CNC(=O)NC(C)C
• InChI: InChI=1S/C17H27N3O3/c1-12(2)19-17(22)18-9-14-6-7-20(11-14)10-13-4-5-16(23-3)15(21)8-13/h4-5,8,12,14,21H,6-7,9-11H2,1-3H3,(H2,18,19,22)
• InChIKey: ACYZPYKHQXZKJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.862429
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3286085
• LogD (pH = 7.4): 0.43970692
• Log P: 1.0960804
• 摩尔折射率: 90.7294 cm^3
• 极化性: 35.010536 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.7
• LOG S: -2.14
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6