1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one

• ChemBase编号: 793763
• 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)CCc1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(CCC(=O)N2C[C@H]([C@](C2)(O)C2CC2)C)ccc1C
• InChI: InChI=1S/C19H27NO3/c1-13-4-5-15(10-17(13)23-3)6-9-18(21)20-11-14(2)19(22,12-20)16-7-8-16/h4-5,10,14,16,22H,6-9,11-12H2,1-3H3/t14-,19+/m1/s1
• InChIKey: PWCLWPDQVUWVHA-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]-3-(3-methoxy-4-methylphenyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-(3-methoxy-4-methylphenyl)propan-1-one
• 别名: (3R*,4R*)-3-cyclopropyl-1-[3-(3-methoxy-4-methylphenyl)propanoyl]-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): 2.4934916
• LogD (pH = 7.4): 2.4934916
• Log P: 2.493492
• 摩尔折射率: 90.1935 cm^3
• 极化性: 35.236355 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.73
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5