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

• ChemBase编号: 346085
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: N1(C(=O)Cc2cc(ccc2)C)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)Cc1cccc(c1)C)C
• InChI: InChI=1S/C18H28N2O3/c1-14-4-3-5-15(8-14)9-18(23)20-11-16(17(12-20)13-22)10-19(2)6-7-21/h3-5,8,16-17,21-22H,6-7,9-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: RIYXBCBQVVZVLM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
• 别名: 2-[({(3R*,4R*)-4-(hydroxymethyl)-1-[(3-methylphenyl)acetyl]pyrrolidin-3-yl}methyl)(methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.195644
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0705895
• LogD (pH = 7.4): -1.4759182
• Log P: 0.12896888
• 摩尔折射率: 92.1855 cm^3
• 极化性: 35.5927 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: 0.47
• LOG S: -1.94
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7