1-[4-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-oxoethyl)phenyl]imidazolidin-2-one

• ChemBase编号: 491005
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(=O)N(c2ccc(CC(=O)N3CC(CC3)(CN(C)C)O)cc2)CCN1
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)Cc1ccc(cc1)N1CCNC1=O)C
• InChI: InChI=1S/C18H26N4O3/c1-20(2)12-18(25)7-9-21(13-18)16(23)11-14-3-5-15(6-4-14)22-10-8-19-17(22)24/h3-6,25H,7-13H2,1-2H3,(H,19,24)
• InChIKey: RPJJKGCTXPUZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-oxoethyl)phenyl]imidazolidin-2-one
• IUPAC传统名: 1-[4-(2-{3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl}-2-oxoethyl)phenyl]imidazolidin-2-one
• 别名: 1-[4-(2-{3-[(dimethylamino)methyl]-3-hydroxy-1-pyrrolidinyl}-2-oxoethyl)phenyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.972608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9237216
• LogD (pH = 7.4): -2.3258133
• Log P: -0.72770125
• 摩尔折射率: 95.3321 cm^3
• 极化性: 36.671154 Å^3
• 极化表面积: 76.12 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: 4
• 质子供体: 2
• Log P: -1.33
• LOG S: -1.9
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5