(3R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol

• ChemBase编号: 731663
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: N1(c2cc(ncn2)COC)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: COCc1ncnc(c1)N1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C13H21N3O2/c1-12(2)7-16(8-13(12,3)17)11-5-10(6-18-4)14-9-15-11/h5,9,17H,6-8H2,1-4H3/t13-/m0/s1
• InChIKey: FSIIULAKHIDKNG-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol
• IUPAC传统名: (3R)-1-[6-(methoxymethyl)pyrimidin-4-yl]-3,4,4-trimethylpyrrolidin-3-ol
• 别名: (3R)-1-[6-(methoxymethyl)-4-pyrimidinyl]-3,4,4-trimethyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.160452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2080151
• LogD (pH = 7.4): 1.2196862
• Log P: 1.2198372
• 摩尔折射率: 70.7657 cm^3
• 极化性: 26.838493 Å^3
• 极化表面积: 58.48 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -1.24
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3