(3R,4R)-3-cyclopropyl-1-(4-methoxy-3-methylbenzoyl)-4-methylpyrrolidin-3-ol

• ChemBase编号: 763547
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(C(=O)c2cc(c(cc2)OC)C)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C17H23NO3/c1-11-8-13(4-7-15(11)21-3)16(19)18-9-12(2)17(20,10-18)14-5-6-14/h4,7-8,12,14,20H,5-6,9-10H2,1-3H3/t12-,17+/m1/s1
• InChIKey: CXRQFIDJBOVGAG-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-1-(4-methoxy-3-methylbenzoyl)-4-methylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-1-(4-methoxy-3-methylbenzoyl)-4-methylpyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-1-(4-methoxy-3-methylbenzoyl)-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.933807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0687575
• LogD (pH = 7.4): 2.0687575
• Log P: 2.0687578
• 摩尔折射率: 81.5411 cm^3
• 极化性: 31.340734 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.75
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3