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

• ChemBase编号: 851434
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C18H28N2O3/c1-4-19(2)10-15-11-20(12-16(15)13-21)18(22)9-14-6-5-7-17(8-14)23-3/h5-8,15-16,21H,4,9-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: GUQVDLSLINLJJV-HZPDHXFCSA-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-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[ethyl(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[(3-methoxyphenyl)acetyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.87495
• LogD (pH = 7.4): -1.5737431
• Log P: 0.5047862
• 摩尔折射率: 92.0638 cm^3
• 极化性: 35.72527 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: 0.84
• LOG S: -2.25
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7