1-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylurea

• ChemBase编号: 845339
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)CNC(=O)N(C)C)CC(Cc2cc(CO)ccc2)CC1
• Canonical SMILES: OCc1cccc(c1)CC1CCN(C1)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C17H25N3O3/c1-19(2)17(23)18-10-16(22)20-7-6-14(11-20)8-13-4-3-5-15(9-13)12-21/h3-5,9,14,21H,6-8,10-12H2,1-2H3,(H,18,23)
• InChIKey: UAMCDUKLDFZRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylurea
• IUPAC传统名: 1-[2-(3-{[3-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)-2-oxoethyl]-3,3-dimethylurea
• 别名: N'-(2-{3-[3-(hydroxymethyl)benzyl]pyrrolidin-1-yl}-2-oxoethyl)-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.676852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.007380318
• LogD (pH = 7.4): 0.007380303
• Log P: 0.007380325
• 摩尔折射率: 89.0574 cm^3
• 极化性: 34.036797 Å^3
• 极化表面积: 72.88 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: 0.74
• LOG S: -2.16
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5