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

• ChemBase编号: 528471
• 分子式: C15H28N2O3
• 平均质量: 284.39442
• 单一同位素质量: 284.20999277
• SMILES: N1(C(=O)CC2CCC2)C[C@H]([C@H](C1)CO)CN(CCO)C
• Canonical SMILES: OCCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)CC1CCC1)C
• InChI: InChI=1S/C15H28N2O3/c1-16(5-6-18)8-13-9-17(10-14(13)11-19)15(20)7-12-3-2-4-12/h12-14,18-19H,2-11H2,1H3/t13-,14-/m1/s1
• InChIKey: ANYPTROFZVQALU-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclobutyl-1-[(3R,4R)-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]ethanone
• 别名: 2-[{[(3R*,4R*)-1-(cyclobutylacetyl)-4-(hydroxymethyl)-3-pyrrolidinyl]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): -4.005385
• LogD (pH = 7.4): -2.410713
• Log P: -0.80582595
• 摩尔折射率: 78.9977 cm^3
• 极化性: 30.88656 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: -0.24
• LOG S: -2.38
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7