3-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzene-1,2-diol

• ChemBase编号: 576973
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: N1(C(=O)c2c(c(O)ccc2)O)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)c1cccc(c1O)O
• InChI: InChI=1S/C18H29N3O4/c1-19(2)7-8-20(3)9-13-10-21(11-14(13)12-22)18(25)15-5-4-6-16(23)17(15)24/h4-6,13-14,22-24H,7-12H2,1-3H3/t13-,14-/m1/s1
• InChIKey: RCJCCPJLJAOSBN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzene-1,2-diol
• IUPAC传统名: 3-[(3R,4R)-3-({[2-(dimethylamino)ethyl](methyl)amino}methyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]benzene-1,2-diol
• 别名: 3-{[(3R*,4R*)-3-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]carbonyl}benzene-1,2-diol

理论计算性质

JChem

• Acid pKa: 9.494706
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2171316
• LogD (pH = 7.4): -1.4952633
• Log P: -0.7450646
• 摩尔折射率: 98.7815 cm^3
• 极化性: 37.590027 Å^3
• 极化表面积: 87.48 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: 6
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.0
• 极化表面积: 87.48 Å^2
• 可自由旋转的化学键: 7