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

• ChemBase编号: 498293
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(c2cc(ncn2)COC)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: COCc1ncnc(c1)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H21N3O2/c1-10-6-17(8-14(10,18)11-3-4-11)13-5-12(7-19-2)15-9-16-13/h5,9-11,18H,3-4,6-8H2,1-2H3/t10-,14+/m1/s1
• InChIKey: FDJWJLYJYWPHDS-YGRLFVJLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.936832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1393704
• LogD (pH = 7.4): 1.151103
• Log P: 1.1512549
• 摩尔折射率: 73.6162 cm^3
• 极化性: 27.953833 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -1.17
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4