1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 376594
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C1(c2c(C)cccc2)(CN(Cc2cnc(nc2)COC)CC1)O
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C18H23N3O2/c1-14-5-3-4-6-16(14)18(22)7-8-21(13-18)11-15-9-19-17(12-23-2)20-10-15/h3-6,9-10,22H,7-8,11-13H2,1-2H3
• InChIKey: RKWWYDJWLDQSDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.679597
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0217608
• LogD (pH = 7.4): 0.7642794
• Log P: 1.5562334
• 摩尔折射率: 90.7451 cm^3
• 极化性: 34.884716 Å^3
• 极化表面积: 58.48 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.85
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5