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

• ChemBase编号: 610373
• 分子式: C13H27N3O3
• 平均质量: 273.37178
• 单一同位素质量: 273.20524174
• SMILES: N1(C(=O)CO)C[C@H]([C@H](C1)CO)CN(CCN(C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(CCN(C)C)C)C(=O)CO
• InChI: InChI=1S/C13H27N3O3/c1-14(2)4-5-15(3)6-11-7-16(13(19)10-18)8-12(11)9-17/h11-12,17-18H,4-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: GTCFBECRXSXXFQ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxyethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-hydroxyethanone
• 别名: 2-[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)-1-pyrrolidinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.625603
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.004638
• LogD (pH = 7.4): -4.388829
• Log P: -2.3272939
• 摩尔折射率: 75.8514 cm^3
• 极化性: 29.463936 Å^3
• 极化表面积: 67.25 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: 5
• 质子供体: 2
• Log P: -1.87
• LOG S: -0.91
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 7