1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 743958
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)C(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C19H27NO3/c1-14-12-20(13-19(14,22)16-8-9-16)18(21)5-3-4-15-6-10-17(23-2)11-7-15/h6-7,10-11,14,16,22H,3-5,8-9,12-13H2,1-2H3/t14-,19+/m1/s1
• InChIKey: IQQIPXHPAGEMSI-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-1-[4-(4-methoxyphenyl)butanoyl]-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.934442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4246387
• LogD (pH = 7.4): 2.424639
• Log P: 2.424639
• 摩尔折射率: 89.7533 cm^3
• 极化性: 35.312466 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.68
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6