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

• ChemBase编号: 792809
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N1(C(=O)Cc2c(C)cccc2)C[C@H]([C@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1ccccc1C)C
• InChI: InChI=1S/C19H30N2O3/c1-15-6-4-5-7-16(15)10-19(23)21-12-17(18(13-21)14-22)11-20(2)8-9-24-3/h4-7,17-18,22H,8-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: ITSTUSTTXHXGNW-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-(2-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
• 别名: {(3R*,4R*)-4-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(2-methylphenyl)acetyl]pyrrolidin-3-yl}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): -2.396135
• LogD (pH = 7.4): -0.77461547
• Log P: 0.7720954
• 摩尔折射率: 96.9367 cm^3
• 极化性: 37.50643 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.98
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8