1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethan-1-one

• ChemBase编号: 635041
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(=O)COc2c(c(ccc2C)C)C)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)COc1c(C)ccc(c1C)C)C
• InChI: InChI=1S/C20H32N2O3/c1-6-21(5)9-17-10-22(11-18(17)12-23)19(24)13-25-20-15(3)8-7-14(2)16(20)4/h7-8,17-18,23H,6,9-13H2,1-5H3/t17-,18-/m1/s1
• InChIKey: XNZKMRUIIXKECO-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,3,6-trimethylphenoxy)ethanone
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(2,3,6-trimethylphenoxy)acetyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.38841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4944504
• LogD (pH = 7.4): -0.19324352
• Log P: 1.8852854
• 摩尔折射率: 101.9644 cm^3
• 极化性: 39.181274 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 1.94
• LOG S: -3.4
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7