2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,6-bis(propan-2-yl)phenol

• ChemBase编号: 753150
• 分子式: C22H36N2O3
• 平均质量: 376.53284
• 单一同位素质量: 376.27259302
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CC)C)c(c(cc(c1)C(C)C)C(C)C)O
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1cc(cc(c1O)C(C)C)C(C)C)C
• InChI: InChI=1S/C22H36N2O3/c1-7-23(6)10-17-11-24(12-18(17)13-25)22(27)20-9-16(14(2)3)8-19(15(4)5)21(20)26/h8-9,14-15,17-18,25-26H,7,10-13H2,1-6H3/t17-,18-/m1/s1
• InChIKey: CMYFBNSUPCPGET-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,6-bis(propan-2-yl)phenol
• IUPAC传统名: 2-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,6-diisopropylphenol
• 别名: 2-{[(3R*,4R*)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}-4,6-diisopropylphenol

理论计算性质

JChem

• Acid pKa: 8.848958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1535249
• LogD (pH = 7.4): 1.4836143
• Log P: 2.6451063
• 摩尔折射率: 111.9117 cm^3
• 极化性: 42.648365 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.59
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7