3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 741722
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCc2cc(c(cc2)C)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H32N2O3/c1-16-3-4-18(11-17(16)2)5-6-21(25)23-13-19(20(14-23)15-24)12-22-7-9-26-10-8-22/h3-4,11,19-20,24H,5-10,12-15H2,1-2H3/t19-,20-/m1/s1
• InChIKey: SMWRKEQMFBPDQB-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-dimethylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(3,4-dimethylphenyl)propanoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Log P: 1.5585605
• 摩尔折射率: 104.6099 cm^3
• 极化性: 40.38466 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09461571
• LogD (pH = 7.4): 1.3649985

Provided by Chembridge

• Log P: 1.44
• LOG S: -3.06
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1