3-(adamantan-1-ylmethyl)-1-[3-(aminomethyl)phenyl]-3-(2-hydroxyethyl)urea

• ChemBase编号: 739288
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N(CC12CC3CC(C1)CC(C2)C3)CCO)Nc1cc(CN)ccc1
• Canonical SMILES: OCCN(C(=O)Nc1cccc(c1)CN)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C21H31N3O2/c22-13-15-2-1-3-19(9-15)23-20(26)24(4-5-25)14-21-10-16-6-17(11-21)8-18(7-16)12-21/h1-3,9,16-18,25H,4-8,10-14,22H2,(H,23,26)
• InChIKey: VOLUHNCGKRIJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(adamantan-1-ylmethyl)-1-[3-(aminomethyl)phenyl]-3-(2-hydroxyethyl)urea
• IUPAC传统名: 3-(adamantan-1-ylmethyl)-1-[3-(aminomethyl)phenyl]-3-(2-hydroxyethyl)urea
• 别名: N-(1-adamantylmethyl)-N'-[3-(aminomethyl)phenyl]-N-(2-hydroxyethyl)urea

理论计算性质

JChem

• Acid pKa: 13.320756
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.744933
• LogD (pH = 7.4): 0.48768458
• Log P: 2.1863189
• 摩尔折射率: 104.3413 cm^3
• 极化性: 40.23806 Å^3
• 极化表面积: 78.59 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: 3
• 质子供体: 3
• Log P: 2.64
• LOG S: -4.06
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6