1-(4-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

• ChemBase编号: 581818
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(=O)N(c2ccc(CC(=O)N3C[C@H]([C@](CC3)(O)C)C)cc2)CCN1
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C18H25N3O3/c1-13-12-20(9-7-18(13,2)24)16(22)11-14-3-5-15(6-4-14)21-10-8-19-17(21)23/h3-6,13,24H,7-12H2,1-2H3,(H,19,23)/t13-,18+/m1/s1
• InChIKey: JCQFYKLXYDMTKN-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(4-{2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• 别名: 1-(4-{2-[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]-2-oxoethyl}phenyl)-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 14.661304
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.1497454
• LogD (pH = 7.4): 0.14974545
• Log P: 0.14974546
• 摩尔折射率: 91.3434 cm^3
• 极化性: 35.142036 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.12
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3